NPs Basic Information
|
Name |
(3Z,6Z,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
|
| Molecular Formula | C20H32 | |
| IUPAC Name* |
(3Z,6Z,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
|
|
| SMILES |
C/C/1=C/CC/C(=C\C/C=C(\C=CC(CC1)C(C)C)/C)/C
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|
| InChI |
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12?,17-8-,18-10-,19-11-
|
|
| InChIKey |
DMHADBQKVWXPPM-CZIVKHGLSA-N
|
|
| Synonyms |
Cembrene; 1898-13-1
|
|
| CAS | NA | |
| PubChem CID | 134128866 | |
| 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: | 272.5 | ALogp: | 6.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.474 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.579 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.047 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.546 | Plasma Protein Binding (PPB): | 99.71% |
| Volume Distribution (VD): | 2.766 | Fu: | 1.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.216 | CYP1A2-substrate: | 0.636 |
| CYP2C19-inhibitor: | 0.409 | CYP2C19-substrate: | 0.925 |
| CYP2C9-inhibitor: | 0.495 | CYP2C9-substrate: | 0.358 |
| CYP2D6-inhibitor: | 0.564 | CYP2D6-substrate: | 0.845 |
| CYP3A4-inhibitor: | 0.885 | CYP3A4-substrate: | 0.724 |
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ADMET: Excretion
| Clearance (CL): | 9.35 | Half-life (T1/2): | 0.792 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.919 |
| Drug-inuced Liver Injury (DILI): | 0.014 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.754 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.741 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.293 |
| Respiratory Toxicity: | 0.905 |
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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 | ||
| ENC001809 |  |
1.000 | D0WO8W |  |
0.193 | ||
| ENC003502 |  |
0.420 | D01CKY |  |
0.192 | ||
| ENC002652 |  |
0.391 | D06IXT |  |
0.188 | ||
| ENC000196 |  |
0.390 | D06GIP |  |
0.183 | ||
| ENC001882 |  |
0.385 | D0U3DU |  |
0.183 | ||
| ENC002974 |  |
0.385 | D0C7JF |  |
0.182 | ||
| ENC003560 |  |
0.385 | D09RHQ |  |
0.181 | ||
| ENC004376 |  |
0.385 | D09PJX |  |
0.178 | ||
| ENC003150 |  |
0.380 | D0P1FO |  |
0.178 | ||
| ENC003210 |  |
0.356 | D06PSS |  |
0.178 | ||