NPs Basic Information
|
Name |
Pestalotheol O
|
| Molecular Formula | C18H26O6 | |
| IUPAC Name* |
NA
|
|
| SMILES |
CC(=C)C=C=C1C[C@H]2[C@@](C[C@@H](O2)C(C)(C)O)([C@H]([C@@H]1O)OC(=O)C)O
|
|
| InChI |
InChI=1S/C18H26O6/c1-10(2)6-7-12-8-13-18(22,9-14(24-13)17(4,5)21)16(15(12)20)23-11(3)19/h6,13-16,20-22H,1,8-9H2,2-5H3/t7?,13-,14+,15+,16-,18-/m0/s1
|
|
| InChIKey |
UDGGWZAIZWVIEQ-UROALPJMSA-N
|
|
| Synonyms |
Pestalotheol O
|
|
| CAS | NA | |
| PubChem CID | 156581919 | |
| 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: | 338.4 | ALogp: | 0.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.409 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.706 | MDCK Permeability: | 0.00005150 |
| Pgp-inhibitor: | 0.169 | Pgp-substrate: | 0.056 |
| Human Intestinal Absorption (HIA): | 0.066 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.292 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.354 | Plasma Protein Binding (PPB): | 51.10% |
| Volume Distribution (VD): | 1.256 | Fu: | 55.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.04 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.192 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.064 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.081 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 2.237 | Half-life (T1/2): | 0.649 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.422 |
| Drug-inuced Liver Injury (DILI): | 0.126 | AMES Toxicity: | 0.364 |
| Rat Oral Acute Toxicity: | 0.904 | Maximum Recommended Daily Dose: | 0.903 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.82 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.29 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC004437 |  |
0.710 | D0H2MO |  |
0.234 | ||
| ENC004336 |  |
0.710 | D0X7XG |  |
0.209 | ||
| ENC004975 |  |
0.603 | D0E9KA |  |
0.198 | ||
| ENC004332 |  |
0.513 | D05BTM |  |
0.198 | ||
| ENC004328 |  |
0.513 | D0T6WT |  |
0.198 | ||
| ENC004323 |  |
0.433 | D0KR9U |  |
0.193 | ||
| ENC004335 |  |
0.405 | D0F7NQ |  |
0.192 | ||
| ENC004334 |  |
0.405 | D09WYX |  |
0.189 | ||
| ENC004338 |  |
0.398 | D0H0ND |  |
0.189 | ||
| ENC002505 |  |
0.391 | D0T2PL |  |
0.189 | ||