NPs Basic Information
|
Name |
(r)-3-Hydroxy-14-methylpentadecanoic acid
|
| Molecular Formula | C16H32O3 | |
| IUPAC Name* |
(3R)-3-hydroxy-14-methylpentadecanoic acid
|
|
| SMILES |
CC(C)CCCCCCCCCC[C@H](CC(=O)O)O
|
|
| InChI |
InChI=1S/C16H32O3/c1-14(2)11-9-7-5-3-4-6-8-10-12-15(17)13-16(18)19/h14-15,17H,3-13H2,1-2H3,(H,18,19)/t15-/m1/s1
|
|
| InChIKey |
ZZUNWCHKAFUBIS-OAHLLOKOSA-N
|
|
| Synonyms |
(r)-3-hydroxy-14-methylpentadecanoic acid
|
|
| CAS | NA | |
| PubChem CID | 129848426 | |
| 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: | 272.42 | ALogp: | 5.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.468 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00003810 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.107 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.138 |
| 30% Bioavailability (F30%): | 0.535 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.617 | Plasma Protein Binding (PPB): | 96.94% |
| Volume Distribution (VD): | 0.403 | Fu: | 1.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.083 | CYP1A2-substrate: | 0.195 |
| CYP2C19-inhibitor: | 0.061 | CYP2C19-substrate: | 0.454 |
| CYP2C9-inhibitor: | 0.386 | CYP2C9-substrate: | 0.99 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.041 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.041 |
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ADMET: Excretion
| Clearance (CL): | 4.799 | Half-life (T1/2): | 0.747 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.139 |
| Drug-inuced Liver Injury (DILI): | 0.051 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.47 |
| Skin Sensitization: | 0.826 | Carcinogencity: | 0.129 |
| Eye Corrosion: | 0.955 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.767 |
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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 | ||
| ENC002101 |  |
0.945 | D0P1RL |  |
0.447 | ||
| ENC005537 |  |
0.772 | D0D9NY |  |
0.420 | ||
| ENC001612 |  |
0.714 | D0O1PH |  |
0.388 | ||
| ENC000916 |  |
0.707 | D0Z5BC |  |
0.375 | ||
| ENC002092 |  |
0.694 | D05ATI |  |
0.375 | ||
| ENC000972 |  |
0.619 | D07ILQ |  |
0.366 | ||
| ENC001913 |  |
0.600 | D0XN8C |  |
0.354 | ||
| ENC000551 |  |
0.597 | D05QNO |  |
0.351 | ||
| ENC001519 |  |
0.594 | D0Z5SM |  |
0.342 | ||
| ENC001313 |  |
0.569 | D0E4WR |  |
0.338 | ||