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1 hit(s) found in 0.07 seconds
Search term: DBPWSSGDRRHUNT-CEGNMAFCBF
Found by InChIKey (full match)
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ChemSpider ID: |
6002
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Empirical Formula: |
C21H30O3
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Molecular Weight: |
330.4611
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Nominal Mass: |
330
Da
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Average Mass: |
330.4611
Da
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Monoisotopic Mass: |
330.219495
Da
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Systematic Name: |
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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SMILES: |
O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@](O)(C(=O)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4
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InChI: |
InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
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InChIKey: |
DBPWSSGDRRHUNT-CEGNMAFCBF
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Std. InChI: |
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
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Std. InChIKey: |
DBPWSSGDRRHUNT-CEGNMAFCSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
17.alpha.-Hydroxyprogesterone
17a-Hydroxypregn-4-ene-3,20-dione
17a-Hydroxyprogesterone
17alpha-Hydroxypregn-4-ene-3,20-dione
17-Hydroxypregn-4-en-3,20-dione
17-Hydroxypregn-4-ene-3,20-dione
200-699-4
[EINECS/ELINCS]
4-Pregnen-17.alpha.-ol-3,20-dione
4-Pregnen-17a-ol-3,20-dione
Gestageno
More...
pregn-4-ene-3,20-dione, 17-hydroxy-
17-OH Progesterone
17-OHP
D4-Pregnen-17a-ol-3,20-dione
Pregn-4-en-17a-ol-3,20-dione
(8R,9S,10R,13S,14S,17R)-17-Acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one
139517-03-6
[RN]
17 alpha Hydroxyprogesterone
17 alpha-Hydroxyprogesterone
17 Hydroxyprogesterone
17alpha-Hydroxy-4-pregnene-3,20-dione
17alpha-hydroxyprogesterone
17-alpha-Hydroxyprogesterone
17alpha-Hydroxy-progesterone
17-hydroxyprogesterone
17-Hydroxyprogesterone, (17 alpha)-Isomer
17-Hydroxyprogesterone, (9 beta, 10 alpha)-Isomer
2062088
[Beilstein]
4-08-00-02189 (Beilstein Handbook Reference)
[Beilstein]
4-Pregnen-17alpha-ol-3,20-dione
604-09-1
[RN]
68-96-2
[RN]
71-55-6
[RN]
alpha-17Hydroxypregn-4-ene-3,20-dione
D019326
delta(4)-Pregnene-17alpha-ol-3,20-dione
Delta4-Pregnen-17alpha-ol-3,20-dione
Gestageno gador
Hidroxiprogesterona
[Spanish]
Hydroxyprogesterone
Hydroxyprogesteronum
[Latin]
Idrossiprogesterone [DCIT]
Oxiprogesteronum
Pregn-4-ene-3,20-dione-17-ol
Prodix
Prodox
progesterone, 17-hydroxy-
Setaderm
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
46337_RIEDEL
BRN 2062088
C01176
CHEBI:17252
EU-0100565
H5752_SIGMA
HSDB 3343
MLS000028453
NSC 15468
NSC15468
More...
SMR000058349
U 3096
ZINC03875457
Less...
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.08
Log Kow (Exper. database match) = 3.17
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 424.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method)
MP (exp database): 222-223 deg C
Subcooled liquid VP: 3.54E-008 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 51.54
log Kow used: 3.17 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.48 mg/L (27 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.17 mg/L
Wat Sol (Exper. database match) = 6.48
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.01E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.337E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (exp database)
Log Kaw used: -6.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.554
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0521
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7876 (months )
Biowin4 (Primary Survey Model) : 2.8662 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3699
Biowin6 (MITI Non-Linear Model): 0.0717
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1044
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.72E-006 Pa (3.54E-008 mm Hg)
Log Koa (Koawin est ): 9.554
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.636
Octanol/air (Koa) model: 0.000879
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.958
Mackay model : 0.981
Octanol/air (Koa) model: 0.0657
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.8190 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.248 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 376.3
Log Koc: 2.576
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.741 (BCF = 55.07)
log Kow used: 3.17 (expkow database)
Volatilization from Water:
Henry LC: 1.01E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.054E+005 hours (4391 days)
Half-Life from Model Lake : 1.15E+006 hours (4.791E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.42 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.29 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0581 2.26 1000
Water 14.7 1.44e+003 1000
Soil 84.7 2.88e+003 1000
Sediment 0.554 1.3e+004 0
Persistence Time: 1.65e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 1, 2, 28, 0, 0, 1, 0, 0, 2, 2, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.88 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.42 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.41 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.08 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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