NPs Basic Information
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Name |
Helvolic acid methyl ester
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| Molecular Formula | C34H46O8 | |
| IUPAC Name* |
methyl (2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
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| SMILES |
C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)OC)OC(=O)C)C)C)OC(=O)C
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| InChI |
InChI=1S/C34H46O8/c1-18(2)11-10-12-22(31(39)40-9)27-23-13-14-26-32(6)16-15-24(37)19(3)28(32)29(42-21(5)36)30(38)34(26,8)33(23,7)17-25(27)41-20(4)35/h11,15-16,19,23,25-26,28-29H,10,12-14,17H2,1-9H3/b27-22-/t19-,23+,25+,26+,28-,29+,32-,33+,34-/m1/s1
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| InChIKey |
JHEAWXMXAWIRAB-FTVOIDONSA-N
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| Synonyms |
Helvolic acid methyl ester; methyl helvolate; CHEBI:141360; methyl (17Z)-6beta,16beta-diacetoxy-4alpha,8,14-trimethyl-3,7-dioxo-5alpha,8alpha,9beta,13alpha,14beta-18-norcholesta-1,17,24-trien-21-oate; methyl (4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oate
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| CAS | NA | |
| PubChem CID | 134692100 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 582.7 | ALogp: | 5.5 |
| HBD: | 0 | HBA: | 8 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 42 | QED Weighted: | 0.17 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.835 | MDCK Permeability: | 0.00004820 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.685 |
| Human Intestinal Absorption (HIA): | 0.045 | 20% Bioavailability (F20%): | 0.973 |
| 30% Bioavailability (F30%): | 0.912 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.778 | Plasma Protein Binding (PPB): | 92.10% |
| Volume Distribution (VD): | 2.065 | Fu: | 5.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.121 |
| CYP2C19-inhibitor: | 0.261 | CYP2C19-substrate: | 0.667 |
| CYP2C9-inhibitor: | 0.178 | CYP2C9-substrate: | 0.017 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.013 |
| CYP3A4-inhibitor: | 0.884 | CYP3A4-substrate: | 0.77 |
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ADMET: Excretion
| Clearance (CL): | 7.439 | Half-life (T1/2): | 0.065 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.605 |
| Drug-inuced Liver Injury (DILI): | 0.394 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.947 | Maximum Recommended Daily Dose: | 0.922 |
| Skin Sensitization: | 0.207 | Carcinogencity: | 0.535 |
| Eye Corrosion: | 0.07 | Eye Irritation: | 0.043 |
| Respiratory Toxicity: | 0.979 |
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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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