NPs Basic Information
|
Name |
Halaminol A
|
| Molecular Formula | C14H29NO | |
| IUPAC Name* |
(2S,3R)-2-aminotetradec-13-en-3-ol
|
|
| SMILES |
C[C@@H]([C@@H](CCCCCCCCCC=C)O)N
|
|
| InChI |
InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,13-14,16H,1,4-12,15H2,2H3/t13-,14+/m0/s1
|
|
| InChIKey |
KLWPMNOQFSPVII-UONOGXRCSA-N
|
|
| Synonyms |
Halaminol A; (2S,3R)-2-aminotetradec-13-en-3-ol; 389125-56-8; 1-deoxy-tetradecasphing-13-enine; CHEMBL443703; CHEBI:137092; LMSP01080034
|
|
| CAS | NA | |
| PubChem CID | 10059639 | |
| ChEMBL ID | CHEMBL443703 |
*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: | 227.39 | ALogp: | 4.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.411 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.128 | MDCK Permeability: | 0.00002930 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.194 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.126 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.856 | Plasma Protein Binding (PPB): | 89.85% |
| Volume Distribution (VD): | 1.049 | Fu: | 12.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.484 | CYP1A2-substrate: | 0.349 |
| CYP2C19-inhibitor: | 0.089 | CYP2C19-substrate: | 0.257 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.165 |
| CYP2D6-inhibitor: | 0.719 | CYP2D6-substrate: | 0.883 |
| CYP3A4-inhibitor: | 0.483 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 5.718 | Half-life (T1/2): | 0.273 |
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ADMET: Toxicity
| hERG Blockers: | 0.082 | Human Hepatotoxicity (H-HT): | 0.12 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.409 | Maximum Recommended Daily Dose: | 0.077 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.943 | Eye Irritation: | 0.856 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC000273 |  |
0.625 | D0Z5BC |  |
0.509 | ||
| ENC000510 |  |
0.588 | D0Y8DP |  |
0.349 | ||
| ENC001139 |  |
0.571 | D0O1PH |  |
0.325 | ||
| ENC000455 |  |
0.563 | D05ATI |  |
0.319 | ||
| ENC000475 |  |
0.556 | D05QNO |  |
0.314 | ||
| ENC000573 |  |
0.526 | D0P1RL |  |
0.307 | ||
| ENC000425 |  |
0.500 | D0G2KD |  |
0.293 | ||
| ENC000460 |  |
0.500 | D0Z5SM |  |
0.289 | ||
| ENC000259 |  |
0.482 | D07ILQ |  |
0.284 | ||
| ENC001596 |  |
0.482 | D0D9NY |  |
0.274 | ||