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Acedoxin

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Acedoxin
IUPAC Name: 3-[(3S,5R,8S,9S,10R,13R,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2R,4S,5R,6R)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular Formula: C41H64O13
SMILES: C[C@@H]1[C@@H]([C@H](C[C@H](O1)O[C@H]2[C@H](O[C@@H](C[C@@H]2O)O[C@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5([C@@H](C4)CC[C@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O
Inchi: 1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28+,29+,30+,31+,33+,34-,35-,36+,37+,38+,39-,40-,41+/m1/s1
Inchi Key: WDJUZGPOPHTGOT-CJCOGRRXSA-N
Cas No: _

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 15558252
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 764.94
Mass (g/mol) 764.435
Molar Refractivity 194.94
Net Charge
HBD 5
HBA 13
Rt Bonds 7
Rings
TPSA 182.83
Hetero Atoms
Heavy Atoms 54
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.93
LogP
iLOGP 5.25
XLOGP3 1.85
WLOGP 3.25
MLOGP 1.12
ESOL Log S -5.29
ESOL Solubility (mg/ml) 0.004
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.31
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.26
Silicos-IT Solubility (mg/ml) 4.23
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -9.65
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.055
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 5.237
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0