NPs Basic Information
|
Name |
(3E,5Z,8S,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
|
| Molecular Formula | C13H18O2 | |
| IUPAC Name* |
(3E,5Z,8S,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
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|
| SMILES |
CC(=O)/C=C/C=C\C[C@H](C/C=C/C=C)O
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|
| InChI |
InChI=1S/C13H18O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-9,13,15H,1,10-11H2,2H3/b6-4+,8-5-,9-7+/t13-/m0/s1
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|
| InChIKey |
WLKGLBGVBUEPDA-IGGQVBTJSA-N
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|
| Synonyms |
(3E,5Z,8S,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
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|
| CAS | NA | |
| PubChem CID | 156582495 | |
| 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: | 206.28 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.512 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.674 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.28 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.439 | Plasma Protein Binding (PPB): | 48.29% |
| Volume Distribution (VD): | 0.991 | Fu: | 54.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.599 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.915 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.169 |
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ADMET: Excretion
| Clearance (CL): | 6.558 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.772 |
| Drug-inuced Liver Injury (DILI): | 0.051 | AMES Toxicity: | 0.366 |
| Rat Oral Acute Toxicity: | 0.858 | Maximum Recommended Daily Dose: | 0.974 |
| Skin Sensitization: | 0.967 | Carcinogencity: | 0.89 |
| Eye Corrosion: | 0.691 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.963 |
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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 | ||
| ENC002791 |  |
0.324 | D0R3QY |  |
0.185 | ||
| ENC005838 |  |
0.322 | D0UE9X |  |
0.181 | ||
| ENC005835 |  |
0.322 | D0G8SQ |  |
0.172 | ||
| ENC004978 |  |
0.309 | D0Q5XX |  |
0.170 | ||
| ENC002842 |  |
0.306 | D0O1TC |  |
0.169 | ||
| ENC001733 |  |
0.283 | D0FG6M |  |
0.168 | ||
| ENC005840 |  |
0.279 | D03ZFG |  |
0.164 | ||
| ENC005534 |  |
0.279 | D00DKK |  |
0.163 | ||
| ENC005374 |  |
0.258 | D0G3PI |  |
0.163 | ||
| ENC003005 |  |
0.258 | D02DGU |  |
0.163 | ||