NPs Basic Information
|
Name |
Pestaloficiol Q
|
| Molecular Formula | C18H24O5 | |
| IUPAC Name* |
[(6S)-6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-7-oxo-5,6-dihydro-3H-chromen-4-yl] acetate
|
|
| SMILES |
CC(=CCC1=C2C(=C(CC(O2)(C)C)OC(=O)C)C[C@@H](C1=O)O)C
|
|
| InChI |
InChI=1S/C18H24O5/c1-10(2)6-7-12-16(21)14(20)8-13-15(22-11(3)19)9-18(4,5)23-17(12)13/h6,14,20H,7-9H2,1-5H3/t14-/m0/s1
|
|
| InChIKey |
QOWLJPDMUSNARC-AWEZNQCLSA-N
|
|
| Synonyms |
Pestaloficiol Q
|
|
| CAS | NA | |
| PubChem CID | 139584727 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 320.4 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.633 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.873 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0.114 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.545 | 20% Bioavailability (F20%): | 0.96 |
| 30% Bioavailability (F30%): | 0.185 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.226 | Plasma Protein Binding (PPB): | 97.31% |
| Volume Distribution (VD): | 1.169 | Fu: | 7.05% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.816 | CYP1A2-substrate: | 0.147 |
| CYP2C19-inhibitor: | 0.425 | CYP2C19-substrate: | 0.192 |
| CYP2C9-inhibitor: | 0.759 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.378 | CYP2D6-substrate: | 0.434 |
| CYP3A4-inhibitor: | 0.176 | CYP3A4-substrate: | 0.211 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.357 | Half-life (T1/2): | 0.735 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.514 |
| Drug-inuced Liver Injury (DILI): | 0.068 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.547 | Maximum Recommended Daily Dose: | 0.125 |
| Skin Sensitization: | 0.585 | Carcinogencity: | 0.463 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.395 |
| Respiratory Toxicity: | 0.126 |
——————————————————————————————————————————
*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 | ||
| ENC002615 |  |
0.395 | D0W6DG |  |
0.227 | ||
| ENC003273 |  |
0.390 | D0Q0PR |  |
0.224 | ||
| ENC002614 |  |
0.390 | D0X7XG |  |
0.221 | ||
| ENC002616 |  |
0.386 | D03VFL |  |
0.219 | ||
| ENC002618 |  |
0.383 | D0T6WT |  |
0.212 | ||
| ENC003122 |  |
0.337 | D0E9KA |  |
0.212 | ||
| ENC005804 |  |
0.323 | D09WYX |  |
0.211 | ||
| ENC004323 |  |
0.309 | D0H2MO |  |
0.209 | ||
| ENC002617 |  |
0.300 | D0X4RS |  |
0.207 | ||
| ENC005101 |  |
0.296 | D0L7AS |  |
0.205 | ||