NPs Basic Information
|
Name |
Nigerasperone
|
| Molecular Formula | C31H26O11 | |
| IUPAC Name* |
7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-4,5-dihydroxy-6-methoxy-2-methylbenzo[g]chromen-8-one
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|
| SMILES |
COc1cc(OC)c2c(O)c3c(c(-c4c(OC)c5c(O)c6c(O)cc(C)oc6cc5cc4=O)c2c1)OC(C)(O)CC3=O
|
|
| InChI |
InChI=1S/C31H26O11/c1-12-6-16(32)24-20(41-12)8-13-7-17(33)25(29(40-5)21(13)27(24)35)23-15-9-14(38-3)10-19(39-4)22(15)28(36)26-18(34)11-31(2,37)42-30(23)26/h6-10,32,35-37H,11H2,1-5H3/t31-/m1/s1
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|
| InChIKey |
PIXNRLCOGGHRMO-WJOKGBTCSA-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 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: | 574.54 | ALogp: | 4.9 |
| HBD: | 4 | HBA: | 11 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 165.1 | Aromatic Rings: | 6 |
| Heavy Atoms: | 42 | QED Weighted: | 0.207 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.3 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.977 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.647 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.058 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 76.43% |
| Volume Distribution (VD): | 0.572 | Fu: | 29.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.278 | CYP1A2-substrate: | 0.97 |
| CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.17 |
| CYP2C9-inhibitor: | 0.634 | CYP2C9-substrate: | 0.832 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.311 |
| CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.158 |
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ADMET: Excretion
| Clearance (CL): | 2.588 | Half-life (T1/2): | 0.126 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.083 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.144 |
| Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.482 |
| Skin Sensitization: | 0.2 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.249 |
| Respiratory Toxicity: | 0.061 |
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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 | ||
| ENC004320 |  |
1.000 | D06GCK |  |
0.353 | ||
| ENC005774 |  |
1.000 | D0FX2Q |  |
0.259 | ||
| ENC004321 |  |
1.000 | D03RTK |  |
0.255 | ||
| ENC005775 |  |
0.804 | D0G4KG |  |
0.254 | ||
| ENC003817 |  |
0.527 | D04AIT |  |
0.254 | ||
| ENC004339 |  |
0.509 | D0K8KX |  |
0.250 | ||
| ENC005182 |  |
0.491 | D02LZB |  |
0.250 | ||
| ENC005181 |  |
0.491 | D0V8HJ |  |
0.250 | ||
| ENC002818 |  |
0.477 | D09DHY |  |
0.250 | ||
| ENC003818 |  |
0.448 | D0C1SF |  |
0.250 | ||