NPs Basic Information
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Name |
9R-hydroxy-10E-octadecenoic acid
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| Molecular Formula | C18H34O3 | |
| IUPAC Name* |
(E,9R)-9-hydroxyoctadec-10-enoic acid
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|
| SMILES |
CCCCCCC/C=C/[C@@H](CCCCCCCC(=O)O)O
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| InChI |
InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m0/s1
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|
| InChIKey |
UYTAXAWTQDKVBD-WKOYGUFESA-N
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|
| Synonyms |
9R-HOME(10E); 9R-hydroxy-10E-octadecenoic acid; 10-Octadecenoic acid, 9-hydroxy-, [R-(E)]-; (E,9R)-9-hydroxyoctadec-10-enoic acid; CHEBI:165775; LMFA02000205; (9r,10e)-9-hydroxyoctadec-10-enoic acid
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|
| CAS | NA | |
| PubChem CID | 5312845 | |
| 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: | 298.5 | ALogp: | 5.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.314 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.25 | MDCK Permeability: | 0.00004640 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.117 | 20% Bioavailability (F20%): | 0.994 |
| 30% Bioavailability (F30%): | 0.961 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.114 | Plasma Protein Binding (PPB): | 99.43% |
| Volume Distribution (VD): | 0.427 | Fu: | 1.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.142 | CYP1A2-substrate: | 0.199 |
| CYP2C19-inhibitor: | 0.073 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.283 | CYP2C9-substrate: | 0.992 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.021 |
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ADMET: Excretion
| Clearance (CL): | 2.328 | Half-life (T1/2): | 0.77 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.379 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.147 | Maximum Recommended Daily Dose: | 0.924 |
| Skin Sensitization: | 0.913 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.04 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.821 |
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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 | ||
| ENC001555 |  |
0.706 | D0O1PH |  |
0.645 | ||
| ENC001100 |  |
0.706 | D0I4DQ |  |
0.524 | ||
| ENC001419 |  |
0.706 | D0O1TC |  |
0.506 | ||
| ENC001592 |  |
0.706 | D0Z5BC |  |
0.484 | ||
| ENC001591 |  |
0.706 | D07ILQ |  |
0.469 | ||
| ENC001099 |  |
0.692 | D0XN8C |  |
0.457 | ||
| ENC001589 |  |
0.692 | D06FEA |  |
0.438 | ||
| ENC001775 |  |
0.681 | D0UE9X |  |
0.432 | ||
| ENC002562 |  |
0.667 | D09SRR |  |
0.426 | ||
| ENC001614 |  |
0.662 | D05ATI |  |
0.413 | ||