NPs Basic Information
|
Name |
(3S,4E)-2,3,7-Trimethyl-4-octene
|
| Molecular Formula | C11H22 | |
| IUPAC Name* |
(E,3S)-2,3,7-trimethyloct-4-ene
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|
| SMILES |
C[C@H](/C=C/CC(C)C)C(C)C
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|
| InChI |
InChI=1S/C11H22/c1-9(2)7-6-8-11(5)10(3)4/h6,8-11H,7H2,1-5H3/b8-6+/t11-/m1/s1
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|
| InChIKey |
RZVNZFWWBLMZCC-LXSSAFMLSA-N
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|
| Synonyms |
4-Octene, 2,3,7-trimethyl-, [S-(E)]-; 52763-13-0; (4E)-2,3,7-Trimethyl-4-octene #; (3S,4E)-2,3,7-Trimethyl-4-octene
|
|
| CAS | NA | |
| PubChem CID | 12567285 | |
| 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: | 154.29 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.522 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.193 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.758 |
| 30% Bioavailability (F30%): | 0.908 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.47 | Plasma Protein Binding (PPB): | 98.55% |
| Volume Distribution (VD): | 3.485 | Fu: | 3.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.705 | CYP1A2-substrate: | 0.529 |
| CYP2C19-inhibitor: | 0.175 | CYP2C19-substrate: | 0.925 |
| CYP2C9-inhibitor: | 0.586 | CYP2C9-substrate: | 0.591 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.122 |
| CYP3A4-inhibitor: | 0.138 | CYP3A4-substrate: | 0.374 |
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ADMET: Excretion
| Clearance (CL): | 5.765 | Half-life (T1/2): | 0.27 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.119 |
| Drug-inuced Liver Injury (DILI): | 0.194 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.533 |
| Skin Sensitization: | 0.112 | Carcinogencity: | 0.228 |
| Eye Corrosion: | 0.95 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.057 |
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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 | ||
| ENC000470 |  |
0.471 | D0B2OT |  |
0.222 | ||
| ENC000462 |  |
0.389 | D06JPB |  |
0.213 | ||
| ENC001213 |  |
0.349 | D0G8OC |  |
0.213 | ||
| ENC000619 |  |
0.297 | D0G5CF |  |
0.209 | ||
| ENC000187 |  |
0.293 | D0A3HB |  |
0.192 | ||
| ENC001158 |  |
0.292 | D0M1PQ |  |
0.174 | ||
| ENC001207 |  |
0.292 | D0R1QE |  |
0.172 | ||
| ENC001171 |  |
0.289 | D04MWJ |  |
0.170 | ||
| ENC000622 |  |
0.283 | D00WUF |  |
0.167 | ||
| ENC000505 |  |
0.275 | D0P7VJ |  |
0.162 | ||