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1 hit(s) found in 0.12 seconds
Search term: GVTRUVGBZQJVTF-YJYMSZOUBK
Found by InChIKey (full match)
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ChemSpider ID: |
16736005
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Empirical Formula: |
C19H21NO4
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Molecular Weight: |
327.3743
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Nominal Mass: |
327
Da
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Average Mass: |
327.3743
Da
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Monoisotopic Mass: |
327.147058
Da
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Systematic Name: |
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SMILES: |
COc3ccc4C[C@@H]1\C2=C\C(=O)C(=C/[C@]2(CCN1C)c4c3O)\OC
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InChI: |
InChI=1/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1
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InChIKey: |
GVTRUVGBZQJVTF-YJYMSZOUBK
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Std. InChI: |
InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1
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Std. InChIKey: |
GVTRUVGBZQJVTF-YJYMSZOUSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
4-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one
5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methylmorphinan-7-one
Floripavine
morphinan-7-one, 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-
morphinan-7-one, 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-, (9alpha,13alpha)-
Salutarine
1630083
[Beilstein]
1936-18-1
[RN]
4788633
[Beilstein]
5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one
More...
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 435.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.56E-009 (Modified Grain method)
Subcooled liquid VP: 2E-007 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): 3346
log Kow used: 1.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4154.3 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.07E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.889E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (KowWin est)
Log Kaw used: -13.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.009
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1639
Biowin2 (Non-Linear Model) : 0.0032
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8988 (months )
Biowin4 (Primary Survey Model) : 2.9488 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1229
Biowin6 (MITI Non-Linear Model): 0.0136
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8624
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): 2.67E-005 Pa (2E-007 mm Hg)
Log Koa (Koawin est ): 15.009
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.112
Octanol/air (Koa) model: 251
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.803
Mackay model : 0.9
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 260.3930 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.575 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.012500 E-17 cm3/molecule-sec
Half-Life = 0.569 Days (at 7E11 mol/cm3)
Half-Life = 13.667 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1650
Log Koc: 3.217
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 = 0.117 (BCF = 1.309)
log Kow used: 1.65 (estimated)
Volatilization from Water:
Henry LC: 1.07E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.916E+011 hours (4.132E+010 days)
Half-Life from Model Lake : 1.082E+013 hours (4.507E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 5.93e-008 0.92 1000
Water 31.2 1.44e+003 1000
Soil 68.7 2.88e+003 1000
Sediment 0.0883 1.3e+004 0
Persistence Time: 1.59e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 1, 2, 4, 3, 12, 1, 9, 1, 0, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | TK, thymidine kinase | 1kim | 0.02 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
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