NPs Basic Information
|
Name |
Pestalotheol Q
|
| Molecular Formula | C18H26O7 | |
| IUPAC Name* |
[(2R,3aS,4R,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-8-oxo-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-4-yl] acetate
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| SMILES |
CC(=O)O[C@H]1C2=C(C[C@H]3[C@]1(C[C@@H](O3)C(C)(C)O)O)C(=O)CC(O2)(C)C
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| InChI |
InChI=1S/C18H26O7/c1-9(19)23-15-14-10(11(20)7-16(2,3)25-14)6-12-18(15,22)8-13(24-12)17(4,5)21/h12-13,15,21-22H,6-8H2,1-5H3/t12-,13+,15-,18-/m0/s1
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| InChIKey |
VJDIAYIMKMGCMZ-HRJSJKBJSA-N
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| Synonyms |
Pestalotheol Q
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|
| CAS | NA | |
| PubChem CID | 156581904 | |
| ChEMBL ID | NA |
*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: | 354.4 | ALogp: | -0.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.723 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.799 | MDCK Permeability: | 0.00008960 |
| Pgp-inhibitor: | 0.424 | Pgp-substrate: | 0.038 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.538 |
| 30% Bioavailability (F30%): | 0.681 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.74 | Plasma Protein Binding (PPB): | 49.19% |
| Volume Distribution (VD): | 0.551 | Fu: | 64.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.083 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.385 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.058 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.089 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 4.84 | Half-life (T1/2): | 0.662 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.477 | AMES Toxicity: | 0.24 |
| Rat Oral Acute Toxicity: | 0.459 | Maximum Recommended Daily Dose: | 0.71 |
| Skin Sensitization: | 0.39 | Carcinogencity: | 0.854 |
| Eye Corrosion: | 0.891 | Eye Irritation: | 0.384 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
| ENC002505 |  |
0.722 | D0H2MO |  |
0.238 | ||
| ENC004338 |  |
0.518 | D0F7NQ |  |
0.234 | ||
| ENC004337 |  |
0.433 | D0E9KA |  |
0.233 | ||
| ENC002617 |  |
0.419 | D0P0HT |  |
0.232 | ||
| ENC004332 |  |
0.407 | D09WYX |  |
0.232 | ||
| ENC004328 |  |
0.407 | D03ZZK |  |
0.231 | ||
| ENC002504 |  |
0.364 | D0G6AB |  |
0.231 | ||
| ENC004336 |  |
0.360 | D0KR9U |  |
0.230 | ||
| ENC004437 |  |
0.360 | D0Q4SD |  |
0.230 | ||
| ENC002616 |  |
0.348 | D04GJN |  |
0.229 | ||