NPs Basic Information
|
Name |
Erythro cis-4,5-Dimethyl-2-undecene
|
| Molecular Formula | C13H26 | |
| IUPAC Name* |
(Z)-4,5-dimethylundec-2-ene
|
|
| SMILES |
CCCCCCC(C)C(C)/C=C\C
|
|
| InChI |
InChI=1S/C13H26/c1-5-7-8-9-11-13(4)12(3)10-6-2/h6,10,12-13H,5,7-9,11H2,1-4H3/b10-6-
|
|
| InChIKey |
JFRZNLXQCUNNNB-POHAHGRESA-N
|
|
| Synonyms |
(2Z)-4,5-Dimethyl-2-undecene #; Erythro cis-4,5-Dimethyl-2-undecene; 2-Undecene, 4,5-dimethyl-, [R*,S*-(Z)]-
|
|
| CAS | NA | |
| PubChem CID | 5364969 | |
| 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: | 182.35 | ALogp: | 5.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.374 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.429 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.806 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 97.20% |
| Volume Distribution (VD): | 3.497 | Fu: | 4.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.821 | CYP1A2-substrate: | 0.898 |
| CYP2C19-inhibitor: | 0.362 | CYP2C19-substrate: | 0.905 |
| CYP2C9-inhibitor: | 0.474 | CYP2C9-substrate: | 0.819 |
| CYP2D6-inhibitor: | 0.071 | CYP2D6-substrate: | 0.374 |
| CYP3A4-inhibitor: | 0.578 | CYP3A4-substrate: | 0.329 |
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ADMET: Excretion
| Clearance (CL): | 7.115 | Half-life (T1/2): | 0.481 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.113 |
| Drug-inuced Liver Injury (DILI): | 0.349 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.333 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.876 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.143 |
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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 | ||
| ENC001144 |  |
0.523 | D01QLH |  |
0.239 | ||
| ENC000459 |  |
0.512 | D0I4DQ |  |
0.238 | ||
| ENC000583 |  |
0.489 | D0ZI4H |  |
0.226 | ||
| ENC001131 |  |
0.489 | D0N3NO |  |
0.225 | ||
| ENC000554 |  |
0.476 | D06FEA |  |
0.224 | ||
| ENC001158 |  |
0.468 | D0AY9Q |  |
0.222 | ||
| ENC001241 |  |
0.460 | D0V0IX |  |
0.221 | ||
| ENC001156 |  |
0.460 | D0T9TJ |  |
0.220 | ||
| ENC001150 |  |
0.458 | D0H2YX |  |
0.216 | ||
| ENC000558 |  |
0.447 | D05ATI |  |
0.206 | ||