NPs Basic Information
|
Name |
3,7-Dimethyl-9-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)nona-1,6-dien-3-ol
|
| Molecular Formula | C18H32O3 | |
| IUPAC Name* |
3,7-dimethyl-9-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)nona-1,6-dien-3-ol
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|
| SMILES |
CC(=CCCC(C)(C=C)O)CCC1C(OC(O1)(C)C)(C)C
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|
| InChI |
InChI=1S/C18H32O3/c1-8-18(7,19)13-9-10-14(2)11-12-15-16(3,4)21-17(5,6)20-15/h8,10,15,19H,1,9,11-13H2,2-7H3
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|
| InChIKey |
PMQKDUOLNIZGFG-UHFFFAOYSA-N
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|
| Synonyms |
3,7-dimethyl-9-(-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)nona-1,6-dien-3-ol
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|
| CAS | NA | |
| PubChem CID | 162787734 | |
| 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: | 296.4 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.68 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.41 | MDCK Permeability: | 0.00001900 |
| Pgp-inhibitor: | 0.871 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.155 |
| 30% Bioavailability (F30%): | 0.147 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.953 | Plasma Protein Binding (PPB): | 91.03% |
| Volume Distribution (VD): | 1.556 | Fu: | 12.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.231 |
| CYP2C19-inhibitor: | 0.173 | CYP2C19-substrate: | 0.887 |
| CYP2C9-inhibitor: | 0.098 | CYP2C9-substrate: | 0.224 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.606 | CYP3A4-substrate: | 0.388 |
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ADMET: Excretion
| Clearance (CL): | 9.078 | Half-life (T1/2): | 0.325 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.214 |
| Drug-inuced Liver Injury (DILI): | 0.12 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.061 | Carcinogencity: | 0.856 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.208 |
| Respiratory Toxicity: | 0.013 |
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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 | ||
| ENC000314 |  |
0.470 | D03VFL |  |
0.209 | ||
| ENC001606 |  |
0.470 | D09XWD |  |
0.200 | ||
| ENC002570 |  |
0.443 | D05XQE |  |
0.198 | ||
| ENC001716 |  |
0.405 | D0H2MO |  |
0.190 | ||
| ENC005341 |  |
0.319 | D07VDZ |  |
0.188 | ||
| ENC000946 |  |
0.314 | D03ZZK |  |
0.173 | ||
| ENC002306 |  |
0.297 | D0L7AS |  |
0.173 | ||
| ENC002414 |  |
0.291 | D02JNM |  |
0.171 | ||
| ENC000952 |  |
0.269 | D06IIB |  |
0.168 | ||
| ENC005923 |  |
0.268 | D0Y2YP |  |
0.168 | ||