NPs Basic Information
|
Name |
(3E,8E,6S)-undeca-3,8,10-triene-1,6-diol
|
| Molecular Formula | C15H18O8 | |
| IUPAC Name* |
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-methyl-2,3-dihydrochromen-4-one
|
|
| SMILES |
CC1CC(=O)c2c(O)cc(OC3OC(CO)C(O)C3O)cc2O1
|
|
| InChI |
InChI=1S/C15H18O8/c1-6-2-8(17)12-9(18)3-7(4-10(12)21-6)22-15-14(20)13(19)11(5-16)23-15/h3-4,6,11,13-16,18-20H,2,5H2,1H3/t6?,11-,13?,14-,15+/m1/s1
|
|
| InChIKey |
ZCLIKZVRIIQMIP-RVVNHPEISA-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: | 326.3 | ALogp: | -0.4 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 125.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.953 | MDCK Permeability: | 0.00008530 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.223 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.885 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.709 | Plasma Protein Binding (PPB): | 63.13% |
| Volume Distribution (VD): | 0.758 | Fu: | 28.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.067 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.398 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.449 |
| CYP2D6-inhibitor: | 0.142 | CYP2D6-substrate: | 0.294 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.111 |
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ADMET: Excretion
| Clearance (CL): | 6.122 | Half-life (T1/2): | 0.384 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.083 |
| Drug-inuced Liver Injury (DILI): | 0.937 | AMES Toxicity: | 0.414 |
| Rat Oral Acute Toxicity: | 0.078 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.066 | Carcinogencity: | 0.941 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.269 |
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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 | ||
 |
D0I9HF |  |
0.437 | ||||
|
D06BQU |  |
0.372 | ||||
|
D07MGA |  |
0.319 | ||||
|
D0Y7DP |  |
0.313 | ||||
|
D07XSN |  |
0.313 | ||||
|
D05ZYM |  |
0.308 | ||||
|
D0G5AG |  |
0.306 | ||||
|
D0H2RI |  |
0.306 | ||||
|
D07NSU |  |
0.306 | ||||
|
D0H3KI |  |
0.306 | ||||