NPs Basic Information
|
Name |
(1S,2E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1S,2E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
|
|
| SMILES |
CC1=CCC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C
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|
| InChI |
InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6?,12-10+/t13-,14+/m1/s1
|
|
| InChIKey |
VPDZRSSKICPUEY-MBTGMABISA-N
|
|
| Synonyms |
Bicyclogermacrene; CHEBI:63709; CHEMBL509566
|
|
| CAS | NA | |
| PubChem CID | 44583886 | |
| ChEMBL ID | CHEMBL509566 |
*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: | 4.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.478 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.501 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0.314 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.839 |
| 30% Bioavailability (F30%): | 0.672 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.125 | Plasma Protein Binding (PPB): | 97.35% |
| Volume Distribution (VD): | 3.869 | Fu: | 3.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.722 | CYP1A2-substrate: | 0.488 |
| CYP2C19-inhibitor: | 0.54 | CYP2C19-substrate: | 0.787 |
| CYP2C9-inhibitor: | 0.592 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.256 |
| CYP3A4-inhibitor: | 0.34 | CYP3A4-substrate: | 0.263 |
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ADMET: Excretion
| Clearance (CL): | 5.681 | Half-life (T1/2): | 0.133 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.535 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.294 |
| Skin Sensitization: | 0.372 | Carcinogencity: | 0.009 |
| Eye Corrosion: | 0.88 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.048 |
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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 | ||
| ENC001316 |  |
0.547 | D0P1FO |  |
0.296 | ||
| ENC001826 |  |
0.519 | D04GJN |  |
0.253 | ||
| ENC001563 |  |
0.519 | D0C7JF |  |
0.241 | ||
| ENC001630 |  |
0.519 | D0K0EK |  |
0.235 | ||
| ENC001565 |  |
0.519 | D0L2LS |  |
0.233 | ||
| ENC002199 |  |
0.439 | D0Z1XD |  |
0.229 | ||
| ENC003150 |  |
0.418 | D0D2VS |  |
0.229 | ||
| ENC003502 |  |
0.403 | D00ZFP |  |
0.225 | ||
| ENC001809 |  |
0.391 | D0V2JK |  |
0.223 | ||
| ENC003463 |  |
0.391 | D0F1UL |  |
0.221 | ||