NPs Basic Information
|
Name |
4,5-dihydroxy-2-methyl-9H-xanthen-9-one
|
| Molecular Formula | C14H10O4 | |
| IUPAC Name* |
4,5-dihydroxy-2-methylxanthen-9-one
|
|
| SMILES |
CC1=CC2=C(C(=C1)O)OC3=C(C2=O)C=CC=C3O
|
|
| InChI |
InChI=1S/C14H10O4/c1-7-5-9-12(17)8-3-2-4-10(15)13(8)18-14(9)11(16)6-7/h2-6,15-16H,1H3
|
|
| InChIKey |
OLOSTSKYFIWGFM-UHFFFAOYSA-N
|
|
| Synonyms |
4,5-dihydroxy-2-methyl-9H-xanthen-9-one
|
|
| CAS | NA | |
| PubChem CID | 146682563 | |
| 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: | 242.23 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.871 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.286 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.138 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 92.53% |
| Volume Distribution (VD): | 0.564 | Fu: | 6.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.981 | CYP1A2-substrate: | 0.671 |
| CYP2C19-inhibitor: | 0.39 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.585 | CYP2C9-substrate: | 0.772 |
| CYP2D6-inhibitor: | 0.554 | CYP2D6-substrate: | 0.301 |
| CYP3A4-inhibitor: | 0.377 | CYP3A4-substrate: | 0.114 |
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ADMET: Excretion
| Clearance (CL): | 5.58 | Half-life (T1/2): | 0.812 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.509 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.771 |
| Rat Oral Acute Toxicity: | 0.291 | Maximum Recommended Daily Dose: | 0.82 |
| Skin Sensitization: | 0.858 | Carcinogencity: | 0.652 |
| Eye Corrosion: | 0.072 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.496 |
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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 | ||
| ENC000337 |  |
0.478 | D0K8KX |  |
0.341 | ||
| ENC004887 |  |
0.471 | D04AIT |  |
0.333 | ||
| ENC004883 |  |
0.471 | D07MGA |  |
0.321 | ||
| ENC005347 |  |
0.458 | D0G5UB |  |
0.310 | ||
| ENC003861 |  |
0.457 | D0Z3DY |  |
0.306 | ||
| ENC002901 |  |
0.431 | D0Y7PG |  |
0.300 | ||
| ENC001944 |  |
0.431 | D06GCK |  |
0.293 | ||
| ENC002106 |  |
0.421 | D0FA2O |  |
0.293 | ||
| ENC004823 |  |
0.419 | D02TJS |  |
0.287 | ||
| ENC004765 |  |
0.413 | D08SKH |  |
0.280 | ||