NPs Basic Information
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Name |
Armillarivin
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| Molecular Formula | C23H28O5 | |
| IUPAC Name* |
[(2R,2aR,4aS,7aS,7bR)-3-formyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
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| SMILES |
CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@H]2C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)C)O)O
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| InChI |
InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5-7,11,13,16,18,20,25-26H,8-10H2,1-4H3/t13-,16+,18-,20-,23-/m1/s1
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| InChIKey |
NFCOJBIECSQMAM-JQISRXLJSA-N
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| Synonyms |
Armillarivin; 135247-97-1; (+)-Armillarivin; DTXSID00159289; CHEBI:175056; [(2R,2aR,4aS,7aS,7bR)-3-formyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate; [(2R,2aR,4aS,7aS,7bR)-3-ormyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate; Benzoic acid, 2,4-dihydroxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester, (2alpha,2abeta,4aalpha,7aalpha,7bbeta)-(+)-
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| CAS | 135247-97-1 | |
| PubChem CID | 131867 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 384.5 | ALogp: | 5.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.581 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.048 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.057 | 20% Bioavailability (F20%): | 0.832 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 95.59% |
| Volume Distribution (VD): | 0.597 | Fu: | 2.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.699 | CYP1A2-substrate: | 0.251 |
| CYP2C19-inhibitor: | 0.861 | CYP2C19-substrate: | 0.218 |
| CYP2C9-inhibitor: | 0.862 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.914 | CYP2D6-substrate: | 0.366 |
| CYP3A4-inhibitor: | 0.86 | CYP3A4-substrate: | 0.376 |
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ADMET: Excretion
| Clearance (CL): | 3.626 | Half-life (T1/2): | 0.703 |
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ADMET: Toxicity
| hERG Blockers: | 0.142 | Human Hepatotoxicity (H-HT): | 0.833 |
| Drug-inuced Liver Injury (DILI): | 0.146 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.073 | Maximum Recommended Daily Dose: | 0.975 |
| Skin Sensitization: | 0.928 | Carcinogencity: | 0.57 |
| Eye Corrosion: | 0.231 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.869 |
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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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