NPs Basic Information
|
Name |
teratopyrone A
|
| Molecular Formula | C32H28O10 | |
| IUPAC Name* |
10-(1,9-dihydroxy-3-methoxy-6-methyl-8-oxo-5H-anthracen-2-yl)-2,5-dihydroxy-6,8-dimethoxy-2-methyl-3H-benzo[g]chromen-4-one
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|
| SMILES |
COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)C=C(C)C6)c2c1)OC(C)(O)CC3=O
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|
| InChI |
InChI=1S/C32H28O10/c1-13-6-14-8-15-9-20(40-4)27(29(36)23(15)28(35)22(14)18(33)7-13)25-17-10-16(39-3)11-21(41-5)24(17)30(37)26-19(34)12-32(2,38)42-31(25)26/h7-11,35-38H,6,12H2,1-5H3
|
|
| InChIKey |
QNOJBKBFCLYVSP-UHFFFAOYSA-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: | 572.57 | ALogp: | 5.2 |
| HBD: | 4 | HBA: | 10 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 152.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 42 | QED Weighted: | 0.248 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.701 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.848 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.812 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 83.95% |
| Volume Distribution (VD): | 0.384 | Fu: | 15.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.536 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.106 |
| CYP2C9-inhibitor: | 0.591 | CYP2C9-substrate: | 0.797 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.293 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.12 |
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ADMET: Excretion
| Clearance (CL): | 6.239 | Half-life (T1/2): | 0.18 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.112 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.187 |
| Rat Oral Acute Toxicity: | 0.065 | Maximum Recommended Daily Dose: | 0.773 |
| Skin Sensitization: | 0.773 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.388 |
| Respiratory Toxicity: | 0.171 |
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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 | ||
| ENC005172 |  |
0.704 | D06GCK |  |
0.305 | ||
| ENC000970 |  |
0.679 | D0C1SF |  |
0.286 | ||
| ENC003149 |  |
0.676 | D02LZB |  |
0.258 | ||
| ENC005776 |  |
0.667 | D09DHY |  |
0.258 | ||
| ENC003508 |  |
0.667 | D01XWG |  |
0.253 | ||
| ENC003048 |  |
0.664 | D0V8HJ |  |
0.250 | ||
| ENC000969 |  |
0.657 | D05HSC |  |
0.246 | ||
| ENC005173 |  |
0.655 | D03RTK |  |
0.243 | ||
| ENC000984 |  |
0.618 | D0D4HN |  |
0.242 | ||
| ENC002364 |  |
0.610 | D0C9XJ |  |
0.242 | ||