NPs Basic Information
|
Name |
teratopyrone B
|
| Molecular Formula | C31H26O11 | |
| IUPAC Name* |
5-hydroxy-6,8-dimethoxy-2-methyl-10-(2,5,6-trihydroxy-8-methoxy-2-methyl-4-oxo-3H-benzo[g]chromen-7-yl)benzo[g]chromen-4-one
|
|
| SMILES |
COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5c(c(O)c4c3O)C(=O)CC(C)(O)O5)c2c1
|
|
| InChI |
InChI=1S/C31H26O11/c1-12-6-16(32)25-29(36)22-15(9-14(38-3)10-19(22)40-5)23(30(25)41-12)26-18(39-4)7-13-8-20-24(27(34)21(13)28(26)35)17(33)11-31(2,37)42-20/h6-10,34-37H,11H2,1-5H3
|
|
| InChIKey |
RBDPMEJPFIFQIH-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: | 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: | -5.327 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.967 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.776 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.282 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 71.90% |
| Volume Distribution (VD): | 0.606 | Fu: | 30.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.238 | CYP1A2-substrate: | 0.974 |
| CYP2C19-inhibitor: | 0.085 | CYP2C19-substrate: | 0.217 |
| CYP2C9-inhibitor: | 0.627 | CYP2C9-substrate: | 0.806 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.416 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 3.852 | Half-life (T1/2): | 0.174 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.182 |
| Drug-inuced Liver Injury (DILI): | 0.983 | AMES Toxicity: | 0.206 |
| Rat Oral Acute Toxicity: | 0.063 | Maximum Recommended Daily Dose: | 0.399 |
| Skin Sensitization: | 0.141 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.114 |
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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 | ||
| ENC000984 |  |
0.879 | D06GCK |  |
0.333 | ||
| ENC002884 |  |
0.870 | D0G4KG |  |
0.273 | ||
| ENC003048 |  |
0.739 | D0C1SF |  |
0.268 | ||
| ENC003149 |  |
0.739 | D0V8HJ |  |
0.257 | ||
| ENC005173 |  |
0.729 | D0D4HN |  |
0.250 | ||
| ENC005776 |  |
0.704 | D02LZB |  |
0.250 | ||
| ENC005171 |  |
0.704 | D09DHY |  |
0.250 | ||
| ENC003508 |  |
0.704 | D07MGA |  |
0.248 | ||
| ENC000970 |  |
0.667 | D01XWG |  |
0.246 | ||
| ENC000969 |  |
0.645 | D0FX2Q |  |
0.240 | ||