NPs Basic Information
|
Name |
Prezizaene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1S,2S,5S,8R)-2,6,6-trimethyl-7-methylidenetricyclo[6.2.1.01,5]undecane
|
|
| SMILES |
C[C@H]1CC[C@H]2[C@]13CC[C@H](C3)C(=C)C2(C)C
|
|
| InChI |
InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13+,15-/m0/s1
|
|
| InChIKey |
RFSYBMDOYOBTCL-ZGFBFQLVSA-N
|
|
| Synonyms |
Prezizaene; 31145-21-8
|
|
| CAS | NA | |
| PubChem CID | 73950880 | |
| 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: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.635 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.442 |
| 30% Bioavailability (F30%): | 0.776 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 85.62% |
| Volume Distribution (VD): | 2.268 | Fu: | 11.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.499 | CYP1A2-substrate: | 0.311 |
| CYP2C19-inhibitor: | 0.312 | CYP2C19-substrate: | 0.881 |
| CYP2C9-inhibitor: | 0.206 | CYP2C9-substrate: | 0.46 |
| CYP2D6-inhibitor: | 0.107 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.611 | CYP3A4-substrate: | 0.279 |
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ADMET: Excretion
| Clearance (CL): | 7.42 | Half-life (T1/2): | 0.051 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.297 |
| Drug-inuced Liver Injury (DILI): | 0.74 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.119 | Maximum Recommended Daily Dose: | 0.876 |
| Skin Sensitization: | 0.575 | Carcinogencity: | 0.657 |
| Eye Corrosion: | 0.946 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.803 |
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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 | ||
| ENC003097 |  |
0.577 | D0H1QY |  |
0.250 | ||
| ENC003109 |  |
0.577 | D0Z1XD |  |
0.244 | ||
| ENC002110 |  |
0.577 | D0U3GL |  |
0.244 | ||
| ENC001893 |  |
0.474 | D0D2VS |  |
0.244 | ||
| ENC001172 |  |
0.474 | D0S3WH |  |
0.244 | ||
| ENC002267 |  |
0.458 | D09NNA |  |
0.242 | ||
| ENC001831 |  |
0.439 | D04SFH |  |
0.239 | ||
| ENC003477 |  |
0.424 | D04VIS |  |
0.239 | ||
| ENC003215 |  |
0.414 | D0V8HA |  |
0.237 | ||
| ENC002989 |  |
0.390 | D07BSQ |  |
0.235 | ||