NPs Basic Information
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Name |
Stigmasterol acetate
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| Molecular Formula | C31H50O2 | |
| IUPAC Name* |
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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| SMILES |
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C
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| InChI |
InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
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| InChIKey |
IZEUIYYDWBKERE-ZRODXFKISA-N
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| Synonyms |
STIGMASTEROL ACETATE; 4651-48-3; Stigmasteryl acetate; Stigmasterol 3-Acetate; P5M1K7SCX9; Stigmasta-5,22-dien-3.beta.-ol, acetate; stigmasterol 3-O-acetate; UNII-P5M1K7SCX9; NSC-8109; StigAc; 3.beta.-Acetoxystigmasta-5,22-diene; EINECS 225-082-7; Stigmasta-5,22-dien-3-beta-yl acetate; SCHEMBL168224; CHEBI:69434; DTXSID301315192; NSC 8109; ZINC8952455; 5,22-Stigmastadien-3beta-ol 3-acetate; [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate; 3beta-Hydroxy-5,22-stigmastadiene 3-acetate; (22E)-stigmasta-5,22-dien-3beta-yl acetate; 5,22-Cholestadien-24beta-ethyl-3beta-ol acetate; Q27137776; 67F299E2-BA2E-47EA-8BC1-B6E2E3FA9380; (3.BETA.,22E)-STIGMASTA-5,22-DIEN-3-OL ACETATE; STIGMASTA-5,22-DIEN-3-OL, 3-ACETATE, (3.BETA.,22E)-; STIGMASTA-5,22-DIEN-3.BETA.-OL, 3-ACETATE, (3.BETA.,22E)-
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| CAS | 4651-48-3 | |
| PubChem CID | 6437330 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 454.7 | ALogp: | 9.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.276 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.577 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.955 |
| 30% Bioavailability (F30%): | 0.432 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.065 | Plasma Protein Binding (PPB): | 85.97% |
| Volume Distribution (VD): | 1.854 | Fu: | 1.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.186 |
| CYP2C19-inhibitor: | 0.147 | CYP2C19-substrate: | 0.841 |
| CYP2C9-inhibitor: | 0.296 | CYP2C9-substrate: | 0.082 |
| CYP2D6-inhibitor: | 0.684 | CYP2D6-substrate: | 0.575 |
| CYP3A4-inhibitor: | 0.834 | CYP3A4-substrate: | 0.709 |
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ADMET: Excretion
| Clearance (CL): | 2.844 | Half-life (T1/2): | 0.022 |
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ADMET: Toxicity
| hERG Blockers: | 0.397 | Human Hepatotoxicity (H-HT): | 0.3 |
| Drug-inuced Liver Injury (DILI): | 0.862 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.339 | Maximum Recommended Daily Dose: | 0.974 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.101 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.047 |
| Respiratory Toxicity: | 0.846 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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