NPs Basic Information
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Name |
15-methyl-9Z-hexadecenoic acid
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| Molecular Formula | C17H32O2 | |
| IUPAC Name* |
(Z)-15-methylhexadec-9-enoic acid
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|
| SMILES |
CC(C)CCCC/C=C\CCCCCCCC(=O)O
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| InChI |
InChI=1S/C17H32O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h4,6,16H,3,5,7-15H2,1-2H3,(H,18,19)/b6-4-
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|
| InChIKey |
CDQFEMZFLZBHOU-XQRVVYSFSA-N
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| Synonyms |
15-methyl-9Z-hexadecenoic acid; 16:1(9Z)(15Me); MEGxm0_000283; SCHEMBL5373035; ACon0_000488; ACon1_001211; (Z)-15-Methyl-9-hexadecenoic acid; (Z)-15-methylhexadec-9-enoic acid; LMFA01020384; NCGC00169570-01; FA(17:1)
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|
| CAS | NA | |
| PubChem CID | 23815282 | |
| 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: | 268.4 | ALogp: | 6.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.341 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.895 | MDCK Permeability: | 0.00003370 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.902 |
| 30% Bioavailability (F30%): | 0.966 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.062 | Plasma Protein Binding (PPB): | 98.48% |
| Volume Distribution (VD): | 0.522 | Fu: | 0.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.216 | CYP1A2-substrate: | 0.233 |
| CYP2C19-inhibitor: | 0.091 | CYP2C19-substrate: | 0.317 |
| CYP2C9-inhibitor: | 0.368 | CYP2C9-substrate: | 0.993 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.113 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.036 |
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ADMET: Excretion
| Clearance (CL): | 2.745 | Half-life (T1/2): | 0.847 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.02 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.903 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.922 | Eye Irritation: | 0.952 |
| Respiratory Toxicity: | 0.689 |
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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 | ||
| ENC001099 |  |
0.733 | D0O1PH |  |
0.587 | ||
| ENC001589 |  |
0.733 | D0O1TC |  |
0.568 | ||
| ENC001554 |  |
0.719 | D0Z5BC |  |
0.508 | ||
| ENC000916 |  |
0.695 | D0UE9X |  |
0.507 | ||
| ENC001592 |  |
0.667 | D0OR6A |  |
0.457 | ||
| ENC001419 |  |
0.667 | D0XN8C |  |
0.400 | ||
| ENC001535 |  |
0.667 | D0E4WR |  |
0.397 | ||
| ENC001555 |  |
0.667 | D09SRR |  |
0.391 | ||
| ENC001584 |  |
0.667 | D0I4DQ |  |
0.386 | ||
| ENC001100 |  |
0.667 | D0H2YX |  |
0.360 | ||