NPs Basic Information
|
Name |
3-Hydroxypropyl oleate
|
| Molecular Formula | C21H40O3 | |
| IUPAC Name* |
3-hydroxypropyl (Z)-octadec-9-enoate
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|
| SMILES |
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCO
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|
| InChI |
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h9-10,22H,2-8,11-20H2,1H3/b10-9-
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| InChIKey |
YWBLIYFXWVRDAA-KTKRTIGZSA-N
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|
| Synonyms |
3-Hydroxypropyl oleate; Oleic acid, 3-hydroxypropyl ester; hydroxypropyl oleate; 821-17-0; SCHEMBL769155; 1-O-Oleyl-propanediol-(1,3); Oleic acid 3-hydroxypropyl ester; 3-Hydroxypropyl (9Z)-9-octadecenoate; 3-Hydroxypropyl (9E)-9-octadecenoate #
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|
| CAS | NA | |
| PubChem CID | 5352775 | |
| 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: | 340.5 | ALogp: | 7.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 24 | QED Weighted: | 0.188 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.889 | MDCK Permeability: | 0.00003240 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.973 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 97.44% |
| Volume Distribution (VD): | 1.778 | Fu: | 1.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.468 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.363 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.295 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.081 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.579 | CYP3A4-substrate: | 0.073 |
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ADMET: Excretion
| Clearance (CL): | 6.474 | Half-life (T1/2): | 0.823 |
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ADMET: Toxicity
| hERG Blockers: | 0.397 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.967 | Carcinogencity: | 0.124 |
| Eye Corrosion: | 0.778 | Eye Irritation: | 0.909 |
| Respiratory Toxicity: | 0.561 |
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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 | ||
| ENC001679 |  |
0.784 | D0O1PH |  |
0.731 | ||
| ENC001670 |  |
0.784 | D07ILQ |  |
0.554 | ||
| ENC001700 |  |
0.772 | D0O1TC |  |
0.483 | ||
| ENC001627 |  |
0.753 | D00AOJ |  |
0.462 | ||
| ENC002275 |  |
0.753 | D0Z5SM |  |
0.447 | ||
| ENC001540 |  |
0.743 | D0UE9X |  |
0.416 | ||
| ENC001688 |  |
0.743 | D0OR6A |  |
0.415 | ||
| ENC001657 |  |
0.743 | D05ATI |  |
0.415 | ||
| ENC001680 |  |
0.743 | D00FGR |  |
0.412 | ||
| ENC000572 |  |
0.743 | D00MLW |  |
0.404 | ||