NPs Basic Information
|
Name |
(1E,3Z,6E,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
|
| Molecular Formula | C20H32 | |
| IUPAC Name* |
(1E,3Z,6E,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=C\C(CC1)C(C)C)/C)/C
|
|
| 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-GMVDCNKVSA-N
|
|
| Synonyms |
Cembrene; 3(Z)-Cembrene A; (1E,3Z,6E,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
|
|
| CAS | NA | |
| PubChem CID | 6427092 | |
| 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: | -4.537 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.764 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.501 | Plasma Protein Binding (PPB): | 99.99% |
| Volume Distribution (VD): | 1.864 | Fu: | 1.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.323 | CYP1A2-substrate: | 0.728 |
| CYP2C19-inhibitor: | 0.665 | CYP2C19-substrate: | 0.83 |
| CYP2C9-inhibitor: | 0.727 | CYP2C9-substrate: | 0.935 |
| CYP2D6-inhibitor: | 0.934 | CYP2D6-substrate: | 0.872 |
| CYP3A4-inhibitor: | 0.918 | CYP3A4-substrate: | 0.522 |
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ADMET: Excretion
| Clearance (CL): | 5.5 | Half-life (T1/2): | 0.462 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.952 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.844 |
| Skin Sensitization: | 0.876 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.324 | Eye Irritation: | 0.916 |
| Respiratory Toxicity: | 0.432 |
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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 | ||
| ENC003463 |  |
1.000 | D0WO8W |  |
0.193 | ||
| ENC003502 |  |
0.420 | D01CKY |  |
0.192 | ||
| ENC002652 |  |
0.391 | D06IXT |  |
0.188 | ||
| ENC000196 |  |
0.390 | D06GIP |  |
0.183 | ||
| ENC004376 |  |
0.385 | D0U3DU |  |
0.183 | ||
| ENC003560 |  |
0.385 | D0C7JF |  |
0.182 | ||
| ENC003150 |  |
0.380 | D09RHQ |  |
0.181 | ||
| ENC003210 |  |
0.356 | D09PJX |  |
0.178 | ||
| ENC000383 |  |
0.344 | D0P1FO |  |
0.178 | ||
| ENC003799 |  |
0.333 | D06PSS |  |
0.178 | ||