NPs Basic Information
|
Name |
2,8-Dihydroxyvertixanthone
|
| Molecular Formula | C15H10O7 | |
| IUPAC Name* |
methyl 2,6,8-trihydroxy-9-oxoxanthene-1-carboxylate
|
|
| SMILES |
COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O
|
|
| InChI |
InChI=1S/C15H10O7/c1-21-15(20)12-7(17)2-3-9-13(12)14(19)11-8(18)4-6(16)5-10(11)22-9/h2-5,16-18H,1H3
|
|
| InChIKey |
CMGYWCPWWSQGHZ-UHFFFAOYSA-N
|
|
| Synonyms |
2,8-dihydroxyvertixanthone; CHEMBL4754876
|
|
| CAS | NA | |
| PubChem CID | 156580928 | |
| ChEMBL ID | CHEMBL4754876 |
*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: | 302.23 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.976 | MDCK Permeability: | 0.00000920 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.144 |
| Human Intestinal Absorption (HIA): | 0.097 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 92.36% |
| Volume Distribution (VD): | 0.77 | Fu: | 12.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.779 |
| CYP2C19-inhibitor: | 0.205 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.705 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.721 | CYP2D6-substrate: | 0.281 |
| CYP3A4-inhibitor: | 0.465 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 4.859 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.108 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.53 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.382 |
| Skin Sensitization: | 0.758 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.079 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.102 |
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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 | ||
| ENC001749 |  |
0.818 | D0K8KX |  |
0.500 | ||
| ENC002668 |  |
0.809 | D04AIT |  |
0.475 | ||
| ENC002284 |  |
0.710 | D07MGA |  |
0.375 | ||
| ENC004886 |  |
0.710 | D06GCK |  |
0.330 | ||
| ENC002462 |  |
0.622 | D0G5UB |  |
0.304 | ||
| ENC002690 |  |
0.618 | D0U0OT |  |
0.299 | ||
| ENC002148 |  |
0.600 | D0AZ8C |  |
0.285 | ||
| ENC002135 |  |
0.597 | D00KRE |  |
0.277 | ||
| ENC001574 |  |
0.577 | D0Z3DY |  |
0.274 | ||
| ENC002106 |  |
0.573 | D06NSS |  |
0.270 | ||