NPs Basic Information
|
Name |
Pestaloficiol K
|
| Molecular Formula | C18H22O4 | |
| IUPAC Name* |
[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl] acetate
|
|
| SMILES |
CC(=CCC1=C2C(=CC(=C1)O)C(=CC(O2)(C)C)OC(=O)C)C
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|
| InChI |
InChI=1S/C18H22O4/c1-11(2)6-7-13-8-14(20)9-15-16(21-12(3)19)10-18(4,5)22-17(13)15/h6,8-10,20H,7H2,1-5H3
|
|
| InChIKey |
ZTTPZQOJHOFBGM-UHFFFAOYSA-N
|
|
| Synonyms |
Pestaloficiol K; CHEMBL1081525; [6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl] acetate
|
|
| CAS | NA | |
| PubChem CID | 44254167 | |
| ChEMBL ID | CHEMBL1081525 |
*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: | 302.4 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.654 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.798 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0.44 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.24 | 20% Bioavailability (F20%): | 0.978 |
| 30% Bioavailability (F30%): | 0.567 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.53 | Plasma Protein Binding (PPB): | 96.11% |
| Volume Distribution (VD): | 1.991 | Fu: | 10.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.964 | CYP1A2-substrate: | 0.124 |
| CYP2C19-inhibitor: | 0.925 | CYP2C19-substrate: | 0.187 |
| CYP2C9-inhibitor: | 0.708 | CYP2C9-substrate: | 0.9 |
| CYP2D6-inhibitor: | 0.805 | CYP2D6-substrate: | 0.437 |
| CYP3A4-inhibitor: | 0.443 | CYP3A4-substrate: | 0.194 |
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ADMET: Excretion
| Clearance (CL): | 8.958 | Half-life (T1/2): | 0.56 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.905 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.265 | Maximum Recommended Daily Dose: | 0.262 |
| Skin Sensitization: | 0.237 | Carcinogencity: | 0.345 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.125 |
| Respiratory Toxicity: | 0.193 |
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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 | ||
| ENC002618 |  |
0.594 | D03VFL |  |
0.269 | ||
| ENC002619 |  |
0.410 | D0W6DG |  |
0.258 | ||
| ENC003629 |  |
0.395 | D0Q0PR |  |
0.254 | ||
| ENC003613 |  |
0.390 | D0L5FY |  |
0.232 | ||
| ENC004987 |  |
0.356 | D0N1FS |  |
0.222 | ||
| ENC001090 |  |
0.356 | D0P1FO |  |
0.218 | ||
| ENC005102 |  |
0.355 | D06BLQ |  |
0.218 | ||
| ENC005101 |  |
0.355 | D0N0RU |  |
0.217 | ||
| ENC004150 |  |
0.350 | D0L7AS |  |
0.209 | ||
| ENC004349 |  |
0.342 | D05QDC |  |
0.206 | ||