NPs Basic Information
|
Name |
(2R,5S,8S)-2,5,8-trimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(2R,5S,8S)-2,5,8-trimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane
|
|
| SMILES |
C[C@@H]1CC[C@@]2(C13CCC[C@]3(CC2=C)C)C
|
|
| InChI |
InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h11H,2,5-10H2,1,3-4H3/t11-,13+,14+,15?/m1/s1
|
|
| InChIKey |
KPKLYXVMHOVJJL-LKWLHFCZSA-N
|
|
| Synonyms |
beta-isocomene; Q67879723
|
|
| CAS | NA | |
| PubChem CID | 90658163 | |
| 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: | 5.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.485 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.811 |
| 30% Bioavailability (F30%): | 0.547 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.182 | Plasma Protein Binding (PPB): | 76.73% |
| Volume Distribution (VD): | 1.24 | Fu: | 26.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.463 | CYP1A2-substrate: | 0.811 |
| CYP2C19-inhibitor: | 0.35 | CYP2C19-substrate: | 0.929 |
| CYP2C9-inhibitor: | 0.207 | CYP2C9-substrate: | 0.304 |
| CYP2D6-inhibitor: | 0.104 | CYP2D6-substrate: | 0.205 |
| CYP3A4-inhibitor: | 0.812 | CYP3A4-substrate: | 0.721 |
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ADMET: Excretion
| Clearance (CL): | 15.618 | Half-life (T1/2): | 0.065 |
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ADMET: Toxicity
| hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.469 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.154 | Maximum Recommended Daily Dose: | 0.842 |
| Skin Sensitization: | 0.323 | Carcinogencity: | 0.637 |
| Eye Corrosion: | 0.253 | Eye Irritation: | 0.798 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC002262 |  |
0.424 | D0H1QY |  |
0.296 | ||
| ENC002337 |  |
0.417 | D0Z1XD |  |
0.244 | ||
| ENC001322 |  |
0.400 | D0I2SD |  |
0.239 | ||
| ENC003100 |  |
0.377 | D0L2LS |  |
0.233 | ||
| ENC000592 |  |
0.375 | D0Q6NZ |  |
0.230 | ||
| ENC001810 |  |
0.371 | D0U3GL |  |
0.229 | ||
| ENC003049 |  |
0.371 | D04GJN |  |
0.225 | ||
| ENC001080 |  |
0.367 | D08QKJ |  |
0.225 | ||
| ENC002143 |  |
0.367 | D01JEU |  |
0.222 | ||
| ENC003145 |  |
0.347 | D07QKN |  |
0.217 | ||