NPs Basic Information
|
Name |
8-O-demethyl-11-dechloropestalone
|
| Molecular Formula | C20H20O6 | |
| IUPAC Name* |
2-(2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
|
|
| SMILES |
CC(C)=CCc1c(O)cc(O)c(C=O)c1C(=O)c1c(O)cc(C)cc1O
|
|
| InChI |
InChI=1S/C20H20O6/c1-10(2)4-5-12-14(22)8-15(23)13(9-21)18(12)20(26)19-16(24)6-11(3)7-17(19)25/h4,6-9,22-25H,5H2,1-3H3
|
|
| InChIKey |
PCFWOSXRWDUEQQ-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: | 356.37 | ALogp: | 3.4 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.364 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.378 | MDCK Permeability: | 0.00000630 |
| Pgp-inhibitor: | 0.03 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.971 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 100.37% |
| Volume Distribution (VD): | 0.455 | Fu: | 1.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.942 | CYP1A2-substrate: | 0.247 |
| CYP2C19-inhibitor: | 0.324 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.751 | CYP2C9-substrate: | 0.585 |
| CYP2D6-inhibitor: | 0.706 | CYP2D6-substrate: | 0.2 |
| CYP3A4-inhibitor: | 0.364 | CYP3A4-substrate: | 0.103 |
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ADMET: Excretion
| Clearance (CL): | 11.741 | Half-life (T1/2): | 0.477 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.187 |
| Drug-inuced Liver Injury (DILI): | 0.786 | AMES Toxicity: | 0.708 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.917 |
| Skin Sensitization: | 0.888 | Carcinogencity: | 0.071 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.944 |
| Respiratory Toxicity: | 0.24 |
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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 | ||
| ENC004233 |  |
0.750 | D04AIT |  |
0.270 | ||
| ENC004842 |  |
0.651 | D0K8KX |  |
0.265 | ||
| ENC004238 |  |
0.644 | D0U3YB |  |
0.252 | ||
| ENC001976 |  |
0.593 | D0Q0PR |  |
0.245 | ||
| ENC005344 |  |
0.518 | D0Y7PG |  |
0.242 | ||
| ENC002375 |  |
0.478 | D00KRE |  |
0.229 | ||
| ENC004765 |  |
0.471 | D0WY9N |  |
0.227 | ||
| ENC002109 |  |
0.467 | D07MGA |  |
0.226 | ||
| ENC000936 |  |
0.462 | D06FVX |  |
0.224 | ||
| ENC000921 |  |
0.449 | D0V9EN |  |
0.224 | ||