NPs Basic Information
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Name |
(4S,4aR,5aS,9E,9aR,9bR)-2-[(E)-hex-4-enoyl]-1,4,4a,8-tetrahydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
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| Molecular Formula | C28H34O9 | |
| IUPAC Name* |
(4S,4aR,5aS,9E,9aR,9bR)-2-[(E)-hex-4-enoyl]-1,4,4a,8-tetrahydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
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| SMILES |
C/C=C/CCC(=O)C1=C([C@]2([C@H]3/C(=C(/C=C/C=C/C)\O)/C(=C(C(=O)[C@]3(O[C@]2([C@@](C1=O)(C)O)O)C)C)O)C)O
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| InChI |
InChI=1S/C28H34O9/c1-7-9-11-13-16(29)18-20(31)15(3)22(32)26(5)21(18)25(4)23(33)19(17(30)14-12-10-8-2)24(34)27(6,35)28(25,36)37-26/h7-11,13,21,29,31,33,35-36H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,18-16-/t21-,25-,26+,27+,28-/m1/s1
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| InChIKey |
WQBJMULJHJGKBM-UWHOGNIDSA-N
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| Synonyms |
Dihydrobisvertinolone
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| CAS | NA | |
| PubChem CID | 11409703 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 514.6 | ALogp: | 2.6 |
| HBD: | 5 | HBA: | 9 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 162.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 37 | QED Weighted: | 0.151 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.332 | MDCK Permeability: | 0.00001830 |
| Pgp-inhibitor: | 0.314 | Pgp-substrate: | 0.96 |
| Human Intestinal Absorption (HIA): | 0.056 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 86.82% |
| Volume Distribution (VD): | 0.908 | Fu: | 9.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.614 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.741 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.011 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.039 |
| CYP3A4-inhibitor: | 0.529 | CYP3A4-substrate: | 0.914 |
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ADMET: Excretion
| Clearance (CL): | 5.162 | Half-life (T1/2): | 0.213 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.089 |
| Drug-inuced Liver Injury (DILI): | 0.931 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.996 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.373 | Carcinogencity: | 0.776 |
| Eye Corrosion: | 0.047 | Eye Irritation: | 0.066 |
| Respiratory Toxicity: | 0.947 |
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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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