NPs Basic Information
|
Name |
trans-Cadina-1,4-diene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene
|
|
| SMILES |
C[C@H]1CC[C@@H](C2C1=CCC(=C2)C)C(C)C
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|
| InChI |
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15?/m0/s1
|
|
| InChIKey |
JUQGWBAOQUBVFP-IKCIUXDWSA-N
|
|
| Synonyms |
trans-Cadina-1,4-diene
|
|
| CAS | NA | |
| PubChem CID | 91746579 | |
| 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: | 204.35 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.524 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.384 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.935 |
| 30% Bioavailability (F30%): | 0.917 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.316 | Plasma Protein Binding (PPB): | 97.09% |
| Volume Distribution (VD): | 5.602 | Fu: | 3.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.868 | CYP1A2-substrate: | 0.226 |
| CYP2C19-inhibitor: | 0.389 | CYP2C19-substrate: | 0.914 |
| CYP2C9-inhibitor: | 0.626 | CYP2C9-substrate: | 0.255 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.116 |
| CYP3A4-inhibitor: | 0.832 | CYP3A4-substrate: | 0.451 |
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ADMET: Excretion
| Clearance (CL): | 10.117 | Half-life (T1/2): | 0.051 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.188 |
| Drug-inuced Liver Injury (DILI): | 0.733 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.191 | Maximum Recommended Daily Dose: | 0.163 |
| Skin Sensitization: | 0.043 | Carcinogencity: | 0.599 |
| Eye Corrosion: | 0.332 | Eye Irritation: | 0.655 |
| Respiratory Toxicity: | 0.608 |
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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 | ||
| ENC000339 |  |
0.439 | D04CSZ |  |
0.373 | ||
| ENC000831 |  |
0.439 | D0P1FO |  |
0.207 | ||
| ENC002223 |  |
0.439 | D0K7LU |  |
0.200 | ||
| ENC001072 |  |
0.439 | D0G8OC |  |
0.198 | ||
| ENC002224 |  |
0.439 | D04GJN |  |
0.198 | ||
| ENC000800 |  |
0.390 | D0O1UZ |  |
0.195 | ||
| ENC002227 |  |
0.390 | D06PTA |  |
0.187 | ||
| ENC003093 |  |
0.377 | D0S0AS |  |
0.187 | ||
| ENC002017 |  |
0.377 | D06GIP |  |
0.186 | ||
| ENC000762 |  |
0.373 | D0V2JK |  |
0.186 | ||