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1 hit(s) found in 0.13 seconds
Search term: KWKQJZASURFCDP-ZPARAVGQBQ
Found by InChIKey (full match)
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ChemSpider ID: |
390424
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Empirical Formula: |
C32H42O12
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Molecular Weight: |
618.6687
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Nominal Mass: |
618
Da
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Average Mass: |
618.6687
Da
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Monoisotopic Mass: |
618.267627
Da
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Systematic Name: |
[(2S,3S,4R,6R)-2-[[(3S,5S,8R,9S,10S,11S,13R,14S,17R)-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl] acetate
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SMILES: |
O=C\1O\C=C(/C=C/1)[C@@H]6[C@]5(C(=O)[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[C@@H]2O[C@@H](C[C@@H](OC(=O)C)[C@@H]2O)C)CC[C@]34C=O)[C@@]5(O)CC6)C
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InChI: |
InChI=1/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1
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InChIKey: |
KWKQJZASURFCDP-ZPARAVGQBQ
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Std. InChI: |
InChI=1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1
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Std. InChIKey: |
KWKQJZASURFCDP-ZPARAVGQSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Bufa-20,22-dienolide, 3-((3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy)-5,11,14-trihydroxy-12,19-dioxo-, (3beta,5beta,11alpha)-
101329-50-4
[RN]
Bryotoxin A
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
-0.61
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
12
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#H bond donors: |
4
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#Freely Rotating Bonds: |
10
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Polar Surface Area: |
142.12
Å2
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Index of Refraction: |
1.616
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Molar Refractivity: |
151.19
cm3
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Molar Volume: |
432.4
cm3
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Polarizability: |
59.93
10-24cm3
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Surface Tension: |
69.2
dyne/cm
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Density: |
1.43
g/cm3
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Flash Point: |
258.1
°C
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Enthalpy of Vaporization: |
133.89
kJ/mol
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Boiling Point: |
808.8
°C at 760 mmHg
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Vapour Pressure: |
2.79E-30
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 1, 0, 0, 12, 2, 0, 4, 8, 28, 2, 6, 1, 6, 3, 3, 2, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| 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 |
| 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 |
| 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 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 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 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
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