NPs Basic Information
|
Name |
Methyl 11-hydroxyhexadecanoate
|
| Molecular Formula | C17H34O3 | |
| IUPAC Name* |
methyl 11-hydroxyhexadecanoate
|
|
| SMILES |
CCCCCC(CCCCCCCCCC(=O)OC)O
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|
| InChI |
InChI=1S/C17H34O3/c1-3-4-10-13-16(18)14-11-8-6-5-7-9-12-15-17(19)20-2/h16,18H,3-15H2,1-2H3
|
|
| InChIKey |
HVZSXWZMSOPRCP-UHFFFAOYSA-N
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|
| Synonyms |
Methyl 11-hydroxyhexadecanoate; 60368-18-5; 11-Hydroxyhexadecanoic acid methyl ester; Methyl jalapinolate; Hexadecanoic acid, 11-hydroxy-, methyl ester; Jalapinolic acid, methyl ester; DTXSID70975776; 11-Hydroxyhexadecanoic acid, methyl ester
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|
| CAS | 60368-18-5 | |
| PubChem CID | 602938 | |
| 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: | 286.4 | ALogp: | 5.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.358 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.669 | MDCK Permeability: | 0.00002710 |
| Pgp-inhibitor: | 0.457 | Pgp-substrate: | 0.745 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.989 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.566 | Plasma Protein Binding (PPB): | 95.22% |
| Volume Distribution (VD): | 0.541 | Fu: | 2.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.8 | CYP1A2-substrate: | 0.441 |
| CYP2C19-inhibitor: | 0.401 | CYP2C19-substrate: | 0.154 |
| CYP2C9-inhibitor: | 0.333 | CYP2C9-substrate: | 0.9 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.322 | CYP3A4-substrate: | 0.074 |
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ADMET: Excretion
| Clearance (CL): | 9.616 | Half-life (T1/2): | 0.57 |
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ADMET: Toxicity
| hERG Blockers: | 0.125 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.205 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.813 | Eye Irritation: | 0.887 |
| Respiratory Toxicity: | 0.492 |
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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 | ||
| ENC000495 |  |
0.741 | D07ILQ |  |
0.487 | ||
| ENC000972 |  |
0.738 | D0O1PH |  |
0.452 | ||
| ENC000604 |  |
0.733 | D05ATI |  |
0.451 | ||
| ENC000560 |  |
0.726 | D0Z5SM |  |
0.447 | ||
| ENC000260 |  |
0.719 | D0D9NY |  |
0.400 | ||
| ENC000271 |  |
0.692 | D00MLW |  |
0.400 | ||
| ENC001217 |  |
0.686 | D0G2KD |  |
0.388 | ||
| ENC003059 |  |
0.686 | D0XN8C |  |
0.386 | ||
| ENC001142 |  |
0.672 | D0P1RL |  |
0.380 | ||
| ENC000496 |  |
0.662 | D09ANG |  |
0.368 | ||