NPs Basic Information
|
Name |
2-Hydroxyvertixanthone
|
| Molecular Formula | C15H10O6 | |
| IUPAC Name* |
methyl 2,8-dihydroxy-9-oxoxanthene-1-carboxylate
|
|
| SMILES |
COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O
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|
| InChI |
InChI=1S/C15H10O6/c1-20-15(19)12-8(17)5-6-10-13(12)14(18)11-7(16)3-2-4-9(11)21-10/h2-6,16-17H,1H3
|
|
| InChIKey |
RHTSTEXCCXSDAD-UHFFFAOYSA-N
|
|
| Synonyms |
2-hydroxyvertixanthone; Hydroxyvertixanthone; CHEBI:68716; BS-1373; methyl 2,8-dihydroxy-9-oxoxanthene-1-carboxylate; methyl 2,8-dihydroxy-9-oxo-9H-xanthene-1-carboxylate; Q27137136
|
|
| CAS | NA | |
| PubChem CID | 14309394 | |
| 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: | 286.24 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.889 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.936 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 92.35% |
| Volume Distribution (VD): | 0.679 | Fu: | 10.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.829 |
| CYP2C19-inhibitor: | 0.582 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.75 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.758 | CYP2D6-substrate: | 0.396 |
| CYP3A4-inhibitor: | 0.417 | CYP3A4-substrate: | 0.113 |
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ADMET: Excretion
| Clearance (CL): | 2.13 | Half-life (T1/2): | 0.713 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.123 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.648 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.268 |
| Eye Corrosion: | 0.118 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.09 |
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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 | ||
| ENC004886 |  |
1.000 | D0K8KX |  |
0.341 | ||
| ENC001749 |  |
0.710 | D04AIT |  |
0.318 | ||
| ENC004289 |  |
0.710 | D0G7IY |  |
0.308 | ||
| ENC002283 |  |
0.701 | D02TJS |  |
0.303 | ||
| ENC004885 |  |
0.701 | D06NSS |  |
0.297 | ||
| ENC002668 |  |
0.681 | D06GCK |  |
0.296 | ||
| ENC002106 |  |
0.589 | D0E3OF |  |
0.295 | ||
| ENC002469 |  |
0.587 | D07MGA |  |
0.293 | ||
| ENC004883 |  |
0.565 | D0Z3DY |  |
0.293 | ||
| ENC002148 |  |
0.532 | D0Y0JH |  |
0.291 | ||