NPs Basic Information
|
Name |
1,4,7-Trihydroxy-6-methylxanthone
|
| Molecular Formula | C14H10O5 | |
| IUPAC Name* |
1,4,7-trihydroxy-6-methylxanthen-9-one
|
|
| SMILES |
CC1=CC2=C(C=C1O)C(=O)C3=C(C=CC(=C3O2)O)O
|
|
| InChI |
InChI=1S/C14H10O5/c1-6-4-11-7(5-10(6)17)13(18)12-8(15)2-3-9(16)14(12)19-11/h2-5,15-17H,1H3
|
|
| InChIKey |
JNNCYRLARKLVDN-UHFFFAOYSA-N
|
|
| Synonyms |
1,4,7-trihydroxy-6-methylxanthone
|
|
| CAS | NA | |
| PubChem CID | 139590408 | |
| 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: | 258.23 | ALogp: | 2.8 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.425 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.933 | MDCK Permeability: | 0.00000809 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.283 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.879 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 95.48% |
| Volume Distribution (VD): | 0.536 | Fu: | 7.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.756 |
| CYP2C19-inhibitor: | 0.122 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.58 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.471 | CYP2D6-substrate: | 0.345 |
| CYP3A4-inhibitor: | 0.169 | CYP3A4-substrate: | 0.127 |
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ADMET: Excretion
| Clearance (CL): | 7.073 | Half-life (T1/2): | 0.781 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.77 |
| Rat Oral Acute Toxicity: | 0.16 | Maximum Recommended Daily Dose: | 0.902 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.486 |
| Eye Corrosion: | 0.126 | Eye Irritation: | 0.951 |
| Respiratory Toxicity: | 0.158 |
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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 | ||
| ENC002018 |  |
0.472 | D0K8KX |  |
0.436 | ||
| ENC002609 |  |
0.466 | D04AIT |  |
0.429 | ||
| ENC005360 |  |
0.466 | D07MGA |  |
0.329 | ||
| ENC004389 |  |
0.465 | D06GCK |  |
0.315 | ||
| ENC004887 |  |
0.457 | D0U3YB |  |
0.302 | ||
| ENC004046 |  |
0.457 | D0G5UB |  |
0.302 | ||
| ENC004883 |  |
0.457 | D0FA2O |  |
0.286 | ||
| ENC005647 |  |
0.453 | D00KRE |  |
0.273 | ||
| ENC005361 |  |
0.446 | D0Z3DY |  |
0.270 | ||
| ENC001773 |  |
0.446 | D0G4KG |  |
0.265 | ||