NPs Basic Information
|
Name |
(13S,15S)-13-hydroxy-de-O-methyllasiodiplodin
|
| Molecular Formula | C17H26O5 | |
| IUPAC Name* |
propan-2-yl2,4-dihydroxy-6-(6-hydroxyheptyl)benzoate
|
|
| SMILES |
CC(O)CCCCCc1cc(O)cc(O)c1C(=O)OC(C)C
|
|
| InChI |
InChI=1S/C17H26O5/c1-11(2)22-17(21)16-13(9-14(19)10-15(16)20)8-6-4-5-7-12(3)18/h9-12,18-20H,4-8H2,1-3H3
|
|
| InChIKey |
WTHZWGFEVSYPTM-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: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.5 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.709 | MDCK Permeability: | 0.00002930 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.048 |
| 30% Bioavailability (F30%): | 0.223 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.587 | Plasma Protein Binding (PPB): | 95.28% |
| Volume Distribution (VD): | 1.068 | Fu: | 4.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.364 |
| CYP2C19-inhibitor: | 0.876 | CYP2C19-substrate: | 0.121 |
| CYP2C9-inhibitor: | 0.864 | CYP2C9-substrate: | 0.965 |
| CYP2D6-inhibitor: | 0.906 | CYP2D6-substrate: | 0.195 |
| CYP3A4-inhibitor: | 0.405 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 12.723 | Half-life (T1/2): | 0.83 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.305 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.148 |
| Skin Sensitization: | 0.454 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.786 |
| Respiratory Toxicity: | 0.389 |
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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 | ||
| ENC004668 |  |
0.806 | D02UFG |  |
0.286 | ||
| ENC004665 |  |
0.758 | D03LGG |  |
0.277 | ||
| ENC004673 |  |
0.740 | D0U5CE |  |
0.277 | ||
| ENC004667 |  |
0.725 | D0O1UZ |  |
0.258 | ||
| ENC004669 |  |
0.694 | D0I8FI |  |
0.253 | ||
| ENC003741 |  |
0.694 | D08HUC |  |
0.253 | ||
| ENC002685 |  |
0.571 | D06KYN |  |
0.253 | ||
| ENC003189 |  |
0.550 | D0M8RC |  |
0.247 | ||
| ENC004670 |  |
0.539 | D04VKS |  |
0.246 | ||
| ENC004818 |  |
0.519 | D0C6NM |  |
0.237 | ||