NPs Basic Information
|
Name |
8-O-demethylpestalone
|
| Molecular Formula | C20H18Cl2O6 | |
| IUPAC Name* |
2-(3,5-dichloro-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)c(Cl)c(C)c(Cl)c1O
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|
| InChI |
InChI=1S/C20H18Cl2O6/c1-8(2)4-5-10-12(24)6-13(25)11(7-23)14(10)18(26)15-19(27)16(21)9(3)17(22)20(15)28/h4,6-7,24-25,27-28H,5H2,1-3H3
|
|
| InChIKey |
ARGORGPRWKEYIH-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 425.26 | ALogp: | 4.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 115.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.3 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.175 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.092 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.063 | 20% Bioavailability (F20%): | 0.858 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 101.79% |
| Volume Distribution (VD): | 0.701 | Fu: | 0.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.81 | CYP1A2-substrate: | 0.175 |
| CYP2C19-inhibitor: | 0.135 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.818 | CYP2C9-substrate: | 0.584 |
| CYP2D6-inhibitor: | 0.394 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.145 | CYP3A4-substrate: | 0.091 |
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ADMET: Excretion
| Clearance (CL): | 7.191 | Half-life (T1/2): | 0.158 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.411 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.31 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.822 | Carcinogencity: | 0.22 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.315 |
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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 | ||
| ENC001976 |  |
0.817 | D0WY9N |  |
0.268 | ||
| ENC004233 |  |
0.756 | D0ZX2G |  |
0.255 | ||
| ENC004238 |  |
0.690 | D0Q0PR |  |
0.247 | ||
| ENC004843 |  |
0.651 | D0K8KX |  |
0.220 | ||
| ENC004838 |  |
0.617 | D07JHH |  |
0.214 | ||
| ENC004841 |  |
0.543 | D0R6RC |  |
0.214 | ||
| ENC002644 |  |
0.526 | D02GAC |  |
0.213 | ||
| ENC001395 |  |
0.484 | D06JGH |  |
0.211 | ||
| ENC004839 |  |
0.451 | D0R9WP |  |
0.208 | ||
| ENC000884 |  |
0.446 | D04FBR |  |
0.203 | ||