NPs Basic Information
|
Name |
13-hydroxyversicolorin B
|
| Molecular Formula | C19H14O8 | |
| IUPAC Name* |
2,5,16,18-tetrahydroxy-8-methyl-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
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|
| SMILES |
CC12OCC(O)C1c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2
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|
| InChI |
InChI=1S/C19H14O8/c1-19-15(10(22)5-26-19)14-11(27-19)4-8-13(18(14)25)17(24)12-7(16(8)23)2-6(20)3-9(12)21/h2-4,10,15,20-22,25H,5H2,1H3/t10?,15-,19+/m1/s1
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|
| InChIKey |
ZGSIAOIBBGIQHS-XFLYWADXSA-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: | 370.31 | ALogp: | 1.2 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 133.5 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.561 | MDCK Permeability: | 0.00000589 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.11 |
| Human Intestinal Absorption (HIA): | 0.92 | 20% Bioavailability (F20%): | 0.925 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 94.80% |
| Volume Distribution (VD): | 0.525 | Fu: | 8.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.39 | CYP1A2-substrate: | 0.899 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.452 | CYP2C9-substrate: | 0.491 |
| CYP2D6-inhibitor: | 0.093 | CYP2D6-substrate: | 0.166 |
| CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.069 |
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ADMET: Excretion
| Clearance (CL): | 10.539 | Half-life (T1/2): | 0.766 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.67 |
| Rat Oral Acute Toxicity: | 0.227 | Maximum Recommended Daily Dose: | 0.82 |
| Skin Sensitization: | 0.91 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.889 |
| Respiratory Toxicity: | 0.482 |
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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 | ||
| ENC003182 |  |
0.693 | D07MGA |  |
0.324 | ||
| ENC001429 |  |
0.656 | D0K8KX |  |
0.301 | ||
| ENC000843 |  |
0.618 | D0AZ8C |  |
0.293 | ||
| ENC000864 |  |
0.574 | D01XDL |  |
0.293 | ||
| ENC000935 |  |
0.552 | D01XWG |  |
0.292 | ||
| ENC004539 |  |
0.535 | D07VLY |  |
0.286 | ||
| ENC003823 |  |
0.532 | D0C9XJ |  |
0.286 | ||
| ENC000094 |  |
0.524 | D04AIT |  |
0.282 | ||
| ENC001929 |  |
0.517 | D01UBX |  |
0.266 | ||
| ENC003228 |  |
0.515 | D0R9WP |  |
0.254 | ||