NPs Basic Information
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Name |
(3R)-3-Hydroxy-15-methylhexadecanoic acid
|
| Molecular Formula | C17H34O3 | |
| IUPAC Name* |
(3R)-3-hydroxy-15-methylhexadecanoic acid
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|
| SMILES |
CC(C)CCCCCCCCCCC[C@H](CC(=O)O)O
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|
| InChI |
InChI=1S/C17H34O3/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(18)14-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/t16-/m1/s1
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|
| InChIKey |
QNQSVWWSUQHSNQ-MRXNPFEDSA-N
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|
| Synonyms |
(3R)-3-Hydroxy-15-methylhexadecanoic acid; SCHEMBL1358151; (r)-3-hydroxy-15-methylhexadecanoic acid
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|
| CAS | NA | |
| PubChem CID | 11033465 | |
| 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: | 6.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.432 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.891 | MDCK Permeability: | 0.00003860 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.09 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.227 |
| 30% Bioavailability (F30%): | 0.75 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.433 | Plasma Protein Binding (PPB): | 97.53% |
| Volume Distribution (VD): | 0.453 | Fu: | 1.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.105 | CYP1A2-substrate: | 0.189 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.346 |
| CYP2C9-inhibitor: | 0.348 | CYP2C9-substrate: | 0.991 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.036 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.037 |
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ADMET: Excretion
| Clearance (CL): | 4.24 | Half-life (T1/2): | 0.687 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.125 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.469 |
| Skin Sensitization: | 0.876 | Carcinogencity: | 0.119 |
| Eye Corrosion: | 0.953 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.811 |
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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 | ||
| ENC003362 |  |
0.945 | D0P1RL |  |
0.482 | ||
| ENC002092 |  |
0.742 | D0O1PH |  |
0.407 | ||
| ENC005537 |  |
0.733 | D0D9NY |  |
0.405 | ||
| ENC000916 |  |
0.729 | D07ILQ |  |
0.402 | ||
| ENC001612 |  |
0.678 | D05ATI |  |
0.397 | ||
| ENC001519 |  |
0.615 | D0Z5SM |  |
0.380 | ||
| ENC000548 |  |
0.612 | D0Z5BC |  |
0.358 | ||
| ENC000630 |  |
0.612 | D0T9TJ |  |
0.354 | ||
| ENC000972 |  |
0.591 | D0XN8C |  |
0.341 | ||
| ENC001160 |  |
0.586 | D05QNO |  |
0.338 | ||