NPs Basic Information
|
Name |
Isoaurasperone
|
| Molecular Formula | C32H26O10 | |
| IUPAC Name* |
6-hydroxy-7-(6-hydroxy-5,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-5,8-dimethoxy-2-methylbenzo[g]chromen-4-one
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|
| SMILES |
CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2OC)O)C4=C5C(=C(C6=C4C=C(C=C6O)OC)OC)C(=O)C=C(O5)C)OC
|
|
| InChI |
InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-21(38-4)28(29(36)23(15)30(26)39-5)25-17-11-16(37-3)12-20(35)24(17)31(40-6)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3
|
|
| InChIKey |
LQQLPCZPXCJFRH-UHFFFAOYSA-N
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|
| Synonyms |
Isoaurasperone; 71695-22-2
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|
| CAS | 71695-22-2 | |
| PubChem CID | 101419810 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 570.5 | ALogp: | 5.2 |
| HBD: | 2 | HBA: | 10 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 130.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 42 | QED Weighted: | 0.237 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.026 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.947 | Pgp-substrate: | 0.054 |
| Human Intestinal Absorption (HIA): | 0.371 | 20% Bioavailability (F20%): | 0 |
| 30% Bioavailability (F30%): | 0.094 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 66.54% |
| Volume Distribution (VD): | 0.424 | Fu: | 49.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.239 | CYP1A2-substrate: | 0.986 |
| CYP2C19-inhibitor: | 0.511 | CYP2C19-substrate: | 0.408 |
| CYP2C9-inhibitor: | 0.728 | CYP2C9-substrate: | 0.944 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.899 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 2.762 | Half-life (T1/2): | 0.131 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.132 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.122 |
| Rat Oral Acute Toxicity: | 0.306 | Maximum Recommended Daily Dose: | 0.916 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.429 |
| Respiratory Toxicity: | 0.104 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000922 |  |
0.817 | D06GCK |  |
0.360 | ||
| ENC001501 |  |
0.813 | D0G4KG |  |
0.320 | ||
| ENC002093 |  |
0.798 | D02LZB |  |
0.282 | ||
| ENC002002 |  |
0.771 | D09DHY |  |
0.281 | ||
| ENC000912 |  |
0.748 | D0NJ3V |  |
0.255 | ||
| ENC003507 |  |
0.735 | D03RTK |  |
0.248 | ||
| ENC001411 |  |
0.684 | D0V6OA |  |
0.245 | ||
| ENC003149 |  |
0.625 | D04AIT |  |
0.243 | ||
| ENC000984 |  |
0.625 | D0V8HJ |  |
0.235 | ||
| ENC003048 |  |
0.614 | D0FA2O |  |
0.235 | ||