NPs Basic Information
|
Name |
9H-Xanthen-9-one,3-hydroxy-3,6-dimethoxy-8-methyl
|
| Molecular Formula | C16H14O5 | |
| IUPAC Name* |
6-hydroxy-3,8-dimethoxy-1-methylxanthen-9-one
|
|
| SMILES |
COc1cc(C)c2c(=O)c3c(OC)cc(O)cc3oc2c1
|
|
| InChI |
InChI=1S/C16H14O5/c1-8-4-10(19-2)7-13-14(8)16(18)15-11(20-3)5-9(17)6-12(15)21-13/h4-7,17H,1-3H3
|
|
| InChIKey |
OOBUSGFXVKYXAB-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: | 286.28 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.726 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.861 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.926 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.234 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 88.99% |
| Volume Distribution (VD): | 1.017 | Fu: | 11.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.795 | CYP2C19-substrate: | 0.335 |
| CYP2C9-inhibitor: | 0.663 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.788 | CYP2D6-substrate: | 0.926 |
| CYP3A4-inhibitor: | 0.611 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 5.63 | Half-life (T1/2): | 0.627 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.187 |
| Drug-inuced Liver Injury (DILI): | 0.871 | AMES Toxicity: | 0.481 |
| Rat Oral Acute Toxicity: | 0.096 | Maximum Recommended Daily Dose: | 0.858 |
| Skin Sensitization: | 0.57 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.251 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.53 |
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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 | ||
| ENC001750 |  |
0.738 | D06GCK |  |
0.396 | ||
| ENC005648 |  |
0.620 | D04AIT |  |
0.333 | ||
| ENC000982 |  |
0.619 | D0K8KX |  |
0.326 | ||
| ENC003430 |  |
0.611 | D0G4KG |  |
0.321 | ||
| ENC004845 |  |
0.611 | D07MGA |  |
0.308 | ||
| ENC003136 |  |
0.592 | D0D4HN |  |
0.288 | ||
| ENC002523 |  |
0.592 | D0FA2O |  |
0.280 | ||
| ENC000962 |  |
0.589 | D0C6DT |  |
0.276 | ||
| ENC001574 |  |
0.571 | D01XNB |  |
0.276 | ||
| ENC005191 |  |
0.569 | D07TWN |  |
0.274 | ||