NPs Basic Information
|
Name |
3,8-dihydroxy-1-methy1-9H- xanthen-9-one
|
| Molecular Formula | C14H10O4 | |
| IUPAC Name* |
3,8-dihydroxy-1-methylxanthen-9-one
|
|
| SMILES |
Cc1cc(O)cc2oc3cccc(O)c3c(=O)c12
|
|
| InChI |
InChI=1S/C14H10O4/c1-7-5-8(15)6-11-12(7)14(17)13-9(16)3-2-4-10(13)18-11/h2-6,15-16H,1H3
|
|
| InChIKey |
TWJWFIBHMCMKJE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 242.23 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.86 | MDCK Permeability: | 0.00001010 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.948 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.083 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 95.39% |
| Volume Distribution (VD): | 0.595 | Fu: | 6.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.985 | CYP1A2-substrate: | 0.847 |
| CYP2C19-inhibitor: | 0.572 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.71 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.819 | CYP2D6-substrate: | 0.843 |
| CYP3A4-inhibitor: | 0.504 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 3.998 | Half-life (T1/2): | 0.773 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.886 | AMES Toxicity: | 0.643 |
| Rat Oral Acute Toxicity: | 0.094 | Maximum Recommended Daily Dose: | 0.887 |
| Skin Sensitization: | 0.919 | Carcinogencity: | 0.4 |
| Eye Corrosion: | 0.486 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.339 |
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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 | ||
| ENC004887 |  |
1.000 | D0K8KX |  |
0.447 | ||
| ENC001574 |  |
0.672 | D04AIT |  |
0.421 | ||
| ENC001750 |  |
0.641 | D07MGA |  |
0.337 | ||
| ENC005347 |  |
0.615 | D06GCK |  |
0.337 | ||
| ENC004823 |  |
0.571 | D0Z3DY |  |
0.306 | ||
| ENC004886 |  |
0.565 | D0H2ZW |  |
0.291 | ||
| ENC002284 |  |
0.565 | D02TJS |  |
0.287 | ||
| ENC002106 |  |
0.565 | D0Y7PG |  |
0.284 | ||
| ENC005648 |  |
0.551 | D0G5UB |  |
0.279 | ||
| ENC004289 |  |
0.549 | D0G7IY |  |
0.272 | ||