NPs Basic Information
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Name |
Asperphenalenone D
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| Molecular Formula | C37H50O10 | |
| IUPAC Name* |
(2S)-2-[(2E,6E)-9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione
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| SMILES |
CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CCC4C(CCC(O4)C(C)(C)O)C(OC)OC)O)O)C)O)O
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| InChI |
InChI=1S/C37H50O10/c1-19(12-14-25-23(35(45-7)46-8)13-15-26(47-25)36(5,6)43)10-9-11-20(2)16-17-37(44)33(41)28-24(38)18-21(3)27-29(28)30(34(37)42)32(40)22(4)31(27)39/h10,16,18,23,25-26,35,38-40,43-44H,9,11-15,17H2,1-8H3/b19-10+,20-16+/t23?,25?,26?,37-/m0/s1
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| InChIKey |
ICCUZOIZSOBWFZ-DZSQDTLYSA-N
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| Synonyms |
Asperphenalenone D; CHEMBL4176051; (2S)-2-[(2E,6E)-9-[3-(dimethoxymethyl)-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-2-yl]-3,7-dimethyl-nona-2,6-dienyl]-2,4,6,9-tetrahydroxy-5,7-dimethyl-phenalene-1,3-dione
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| CAS | NA | |
| PubChem CID | 134816186 | |
| ChEMBL ID | CHEMBL4176051 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 654.8 | ALogp: | 7.3 |
| HBD: | 5 | HBA: | 10 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 163.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 47 | QED Weighted: | 0.102 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.818 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.872 | Pgp-substrate: | 0.995 |
| Human Intestinal Absorption (HIA): | 0.884 | 20% Bioavailability (F20%): | 0.144 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 97.42% |
| Volume Distribution (VD): | 0.673 | Fu: | 1.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.229 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.574 |
| CYP2C9-inhibitor: | 0.21 | CYP2C9-substrate: | 0.283 |
| CYP2D6-inhibitor: | 0.483 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.277 | CYP3A4-substrate: | 0.469 |
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ADMET: Excretion
| Clearance (CL): | 1.62 | Half-life (T1/2): | 0.026 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.148 |
| Drug-inuced Liver Injury (DILI): | 0.367 | AMES Toxicity: | 0.249 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.326 |
| Skin Sensitization: | 0.573 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.249 |
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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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