NPs Basic Information
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Name |
asperlention D
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| Molecular Formula | C34H32O15 | |
| IUPAC Name* |
methyl4-acetyloxy-1,8-dihydroxy-5-[5-hydroxy-2-methoxycarbonyl-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromen-6-yl]-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
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| SMILES |
COC(=O)C1(C2CCC(=O)O2)CC(=O)c2c(cc(C)c(-c3ccc(O)c4c3OC3(C(=O)OC)C(=C(O)CC(C)C3OC(C)=O)C4=O)c2O)O1
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| InChI |
InChI=1S/C34H32O15/c1-13-11-20-24(19(38)12-33(48-20,31(42)44-4)21-8-9-22(39)47-21)27(40)23(13)16-6-7-17(36)25-28(41)26-18(37)10-14(2)30(46-15(3)35)34(26,32(43)45-5)49-29(16)25/h6-7,11,14,21,30,36-37,40H,8-10,12H2,1-5H3/t14-,21-,30-,33?,34+/m0/s1
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| InChIKey |
WAVXQOUDBSYDAC-YAZPYZJBSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 680.62 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 15 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 218.5 | Aromatic Rings: | 6 |
| Heavy Atoms: | 49 | QED Weighted: | 0.303 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.2 | MDCK Permeability: | 0.00003080 |
| Pgp-inhibitor: | 0.896 | Pgp-substrate: | 0.251 |
| Human Intestinal Absorption (HIA): | 0.746 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.888 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 87.43% |
| Volume Distribution (VD): | 0.563 | Fu: | 5.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.313 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.152 | CYP2C9-substrate: | 0.417 |
| CYP2D6-inhibitor: | 0.07 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.766 | CYP3A4-substrate: | 0.51 |
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ADMET: Excretion
| Clearance (CL): | 3.568 | Half-life (T1/2): | 0.025 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.878 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.971 | Maximum Recommended Daily Dose: | 0.371 |
| Skin Sensitization: | 0.016 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.012 |
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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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