NPs Basic Information
|
Name |
(13R,14S,15S)-13,14-dihydroxy-de-O-methyllasiodiplodin
|
| Molecular Formula | C17H26O6 | |
| IUPAC Name* |
propan-2-yl2-(6,7-dihydroxyheptyl)-4,6-dihydroxybenzoate
|
|
| SMILES |
CC(C)OC(=O)c1c(O)cc(O)cc1CCCCCC(O)CO
|
|
| InChI |
InChI=1S/C17H26O6/c1-11(2)23-17(22)16-12(8-14(20)9-15(16)21)6-4-3-5-7-13(19)10-18/h8-9,11,13,18-21H,3-7,10H2,1-2H3
|
|
| InChIKey |
MVLNPCOXWQCRPU-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 326.39 | ALogp: | 2.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.41 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.906 | MDCK Permeability: | 0.00004010 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.106 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.245 | Plasma Protein Binding (PPB): | 92.35% |
| Volume Distribution (VD): | 0.893 | Fu: | 8.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.932 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.467 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.643 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.84 | CYP2D6-substrate: | 0.11 |
| CYP3A4-inhibitor: | 0.318 | CYP3A4-substrate: | 0.1 |
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ADMET: Excretion
| Clearance (CL): | 13.312 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.065 |
| Drug-inuced Liver Injury (DILI): | 0.319 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.279 |
| Skin Sensitization: | 0.393 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.225 |
| Respiratory Toxicity: | 0.244 |
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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 | ||
| ENC004666 |  |
0.806 | D02UFG |  |
0.275 | ||
| ENC004667 |  |
0.743 | D06KYN |  |
0.257 | ||
| ENC004665 |  |
0.725 | D03LGG |  |
0.255 | ||
| ENC004673 |  |
0.625 | D0U5CE |  |
0.255 | ||
| ENC004669 |  |
0.623 | D0C6NM |  |
0.252 | ||
| ENC003741 |  |
0.623 | D0I8FI |  |
0.244 | ||
| ENC004670 |  |
0.558 | D0L5YV |  |
0.242 | ||
| ENC004818 |  |
0.519 | D0G2KD |  |
0.240 | ||
| ENC002685 |  |
0.512 | D04VKS |  |
0.239 | ||
| ENC003972 |  |
0.506 | D0D9NY |  |
0.238 | ||