NPs Basic Information
|
Name |
cis-Eudesma-6,11-diene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(4R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
|
|
| SMILES |
C[C@@H]1CCC[C@@]2(C1C=C(CC2)C(=C)C)C
|
|
| InChI |
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10,12,14H,1,5-9H2,2-4H3/t12-,14?,15+/m1/s1
|
|
| InChIKey |
GZTVOICLUQHEMR-ATFAPYMMSA-N
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|
| Synonyms |
cis-Eudesma-6,11-diene
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|
| CAS | NA | |
| PubChem CID | 6428368 | |
| 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: | 5.5 |
| 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: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.5 | MDCK Permeability: | 0.00000919 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.03 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.178 | Plasma Protein Binding (PPB): | 93.16% |
| Volume Distribution (VD): | 1.921 | Fu: | 7.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.782 | CYP1A2-substrate: | 0.773 |
| CYP2C19-inhibitor: | 0.521 | CYP2C19-substrate: | 0.897 |
| CYP2C9-inhibitor: | 0.419 | CYP2C9-substrate: | 0.225 |
| CYP2D6-inhibitor: | 0.43 | CYP2D6-substrate: | 0.382 |
| CYP3A4-inhibitor: | 0.687 | CYP3A4-substrate: | 0.531 |
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ADMET: Excretion
| Clearance (CL): | 14.807 | Half-life (T1/2): | 0.24 |
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ADMET: Toxicity
| hERG Blockers: | 0.084 | Human Hepatotoxicity (H-HT): | 0.617 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.111 | Maximum Recommended Daily Dose: | 0.609 |
| Skin Sensitization: | 0.959 | Carcinogencity: | 0.309 |
| Eye Corrosion: | 0.778 | Eye Irritation: | 0.868 |
| Respiratory Toxicity: | 0.811 |
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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 | ||
| ENC002403 |  |
0.447 | D0I2SD |  |
0.239 | ||
| ENC002138 |  |
0.390 | D04GJN |  |
0.239 | ||
| ENC001079 |  |
0.390 | D07BSQ |  |
0.235 | ||
| ENC001437 |  |
0.367 | D0F1UL |  |
0.235 | ||
| ENC002073 |  |
0.367 | D04SFH |  |
0.225 | ||
| ENC000332 |  |
0.367 | D0V2JK |  |
0.223 | ||
| ENC001836 |  |
0.367 | D0B4RU |  |
0.221 | ||
| ENC001829 |  |
0.367 | D06AEO |  |
0.217 | ||
| ENC002990 |  |
0.367 | D0SC8F |  |
0.217 | ||
| ENC003255 |  |
0.344 | D07QKN |  |
0.217 | ||