NPs Basic Information
|
Name |
(14S,15S)-14-hydroxy-de-O-methyllasiodiplodin
|
| Molecular Formula | C17H26O5 | |
| IUPAC Name* |
propan-2-yl2,4-dihydroxy-6-(7-hydroxyheptyl)benzoate
|
|
| SMILES |
CC(C)OC(=O)c1c(O)cc(O)cc1CCCCCCCO
|
|
| InChI |
InChI=1S/C17H26O5/c1-12(2)22-17(21)16-13(10-14(19)11-15(16)20)8-6-4-3-5-7-9-18/h10-12,18-20H,3-9H2,1-2H3
|
|
| InChIKey |
NDQVAAVCJHXGBV-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 310.39 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.475 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.774 | MDCK Permeability: | 0.00003290 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.871 |
| 30% Bioavailability (F30%): | 0.958 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.474 | Plasma Protein Binding (PPB): | 94.93% |
| Volume Distribution (VD): | 0.854 | Fu: | 3.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.166 |
| CYP2C19-inhibitor: | 0.841 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.799 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.894 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.463 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 11.799 | Half-life (T1/2): | 0.879 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.424 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.073 |
| Skin Sensitization: | 0.82 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.058 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.422 |
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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 | ||
| ENC004665 |  |
0.800 | D0MM8N |  |
0.313 | ||
| ENC004670 |  |
0.761 | D0G2KD |  |
0.284 | ||
| ENC004668 |  |
0.743 | D0L5YV |  |
0.278 | ||
| ENC004666 |  |
0.725 | D0P1RL |  |
0.272 | ||
| ENC004669 |  |
0.685 | D0E4WR |  |
0.267 | ||
| ENC003741 |  |
0.685 | D0U5CE |  |
0.260 | ||
| ENC004673 |  |
0.662 | D03LGG |  |
0.260 | ||
| ENC004818 |  |
0.635 | D07UHS |  |
0.258 | ||
| ENC003972 |  |
0.618 | D02UFG |  |
0.250 | ||
| ENC003027 |  |
0.556 | D0Z5BC |  |
0.247 | ||