NPs Basic Information
|
Name |
Sesquicineol-2-one
|
| Molecular Formula | C15H24O2 | |
| IUPAC Name* |
1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-6-one
|
|
| SMILES |
CC(=CCCC1(C2CCC(O1)(C(=O)C2)C)C)C
|
|
| InChI |
InChI=1S/C15H24O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12H,5,7-10H2,1-4H3
|
|
| InChIKey |
IIQSZTVMBHAEKM-UHFFFAOYSA-N
|
|
| Synonyms |
Sesquicineol-2-one
|
|
| CAS | NA | |
| PubChem CID | 14610867 | |
| 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: | 236.35 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.681 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.611 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.779 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.136 |
| 30% Bioavailability (F30%): | 0.382 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.852 | Plasma Protein Binding (PPB): | 92.55% |
| Volume Distribution (VD): | 1.281 | Fu: | 8.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.628 |
| CYP2C19-inhibitor: | 0.293 | CYP2C19-substrate: | 0.94 |
| CYP2C9-inhibitor: | 0.072 | CYP2C9-substrate: | 0.166 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.326 |
| CYP3A4-inhibitor: | 0.205 | CYP3A4-substrate: | 0.739 |
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ADMET: Excretion
| Clearance (CL): | 19.48 | Half-life (T1/2): | 0.62 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.804 |
| Drug-inuced Liver Injury (DILI): | 0.097 | AMES Toxicity: | 0.224 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.178 | Carcinogencity: | 0.879 |
| Eye Corrosion: | 0.059 | Eye Irritation: | 0.562 |
| Respiratory Toxicity: | 0.797 |
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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 | ||
| ENC001827 |  |
0.381 | D0H1QY |  |
0.389 | ||
| ENC000770 |  |
0.381 | D0M1PQ |  |
0.263 | ||
| ENC001047 |  |
0.351 | D0W6DG |  |
0.253 | ||
| ENC003698 |  |
0.330 | D03VFL |  |
0.240 | ||
| ENC000952 |  |
0.324 | D0X7XG |  |
0.229 | ||
| ENC003782 |  |
0.323 | D0V8HA |  |
0.219 | ||
| ENC000481 |  |
0.316 | D09NNA |  |
0.216 | ||
| ENC002616 |  |
0.316 | D0U3GL |  |
0.216 | ||
| ENC003797 |  |
0.313 | D0H2MO |  |
0.216 | ||
| ENC001455 |  |
0.309 | D0S7WX |  |
0.212 | ||