NPs Basic Information
|
Name |
Cyclopenta[c]pentalene, 1,2,3,3a,4,5,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aS,8aS)-
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
4,7,7,11-tetramethyltricyclo[6.3.0.01,5]undec-4-ene
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|
| SMILES |
CC1CCC2C13CCC(=C3CC2(C)C)C
|
|
| InChI |
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-13(15)14(3,4)9-12(10)15/h11,13H,5-9H2,1-4H3
|
|
| InChIKey |
ZRXJARPSARBQCO-UHFFFAOYSA-N
|
|
| Synonyms |
Panaginsene; (1R,3aS,8aS)-1,4,4,6-Tetramethyl-1,2,3,3a,4,5,7,8-octahydrocyclopenta[c]pentalene; Cyclopenta[c]pentalene, 1,2,3,3a,4,5,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aS,8aS)-
|
|
| CAS | NA | |
| PubChem CID | 73797127 | |
| 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: | 4.3 |
| 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: | -4.697 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.388 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.52 |
| 30% Bioavailability (F30%): | 0.251 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.71 | Plasma Protein Binding (PPB): | 96.61% |
| Volume Distribution (VD): | 3.04 | Fu: | 2.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.214 | CYP1A2-substrate: | 0.53 |
| CYP2C19-inhibitor: | 0.495 | CYP2C19-substrate: | 0.932 |
| CYP2C9-inhibitor: | 0.378 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.687 |
| CYP3A4-inhibitor: | 0.08 | CYP3A4-substrate: | 0.253 |
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ADMET: Excretion
| Clearance (CL): | 15.07 | Half-life (T1/2): | 0.052 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.074 |
| Drug-inuced Liver Injury (DILI): | 0.03 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.327 |
| Skin Sensitization: | 0.133 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.194 | Eye Irritation: | 0.906 |
| Respiratory Toxicity: | 0.729 |
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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 | ||
| ENC006062 |  |
0.420 | D0V8HA |  |
0.259 | ||
| ENC003109 |  |
0.414 | D04GJN |  |
0.253 | ||
| ENC003097 |  |
0.414 | D0I2SD |  |
0.253 | ||
| ENC002110 |  |
0.414 | D04SFH |  |
0.253 | ||
| ENC003215 |  |
0.414 | D0H1QY |  |
0.250 | ||
| ENC002225 |  |
0.400 | D0Z1XD |  |
0.244 | ||
| ENC002998 |  |
0.390 | D0F1UL |  |
0.235 | ||
| ENC001831 |  |
0.390 | D0G8BV |  |
0.235 | ||
| ENC001893 |  |
0.377 | D07BSQ |  |
0.235 | ||
| ENC001172 |  |
0.377 | D0K0EK |  |
0.235 | ||