NPs Basic Information
|
Name |
beta-Duprezianane
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1R,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.2.2.01,5]undecane
|
|
| SMILES |
C[C@@H]1CC[C@@H]2[C@@]13CC[C@H](C2(C)C)C(=C)C3
|
|
| InChI |
InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15-/m1/s1
|
|
| InChIKey |
SODGFMASLAAZRW-UKTARXLSSA-N
|
|
| Synonyms |
beta-Duprezianane; .beta.-Duprezianene
|
|
| CAS | NA | |
| PubChem CID | 91750164 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 4.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 15 | QED Weighted: | 0.491 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.585 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.917 |
| 30% Bioavailability (F30%): | 0.599 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.658 | Plasma Protein Binding (PPB): | 79.12% |
| Volume Distribution (VD): | 0.867 | Fu: | 19.10% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.344 | CYP1A2-substrate: | 0.26 |
| CYP2C19-inhibitor: | 0.272 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.441 | CYP2C9-substrate: | 0.302 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.597 |
| CYP3A4-inhibitor: | 0.151 | CYP3A4-substrate: | 0.254 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.08 | Half-life (T1/2): | 0.061 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.146 |
| Drug-inuced Liver Injury (DILI): | 0.051 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.433 | Maximum Recommended Daily Dose: | 0.957 |
| Skin Sensitization: | 0.206 | Carcinogencity: | 0.127 |
| Eye Corrosion: | 0.97 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.968 |
——————————————————————————————————————————
*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 | ||
| ENC002110 |  |
0.673 | D04VIS |  |
0.253 | ||
| ENC003109 |  |
0.673 | D0H1QY |  |
0.250 | ||
| ENC002998 |  |
0.577 | D0Q6NZ |  |
0.244 | ||
| ENC003215 |  |
0.519 | D0Z1XD |  |
0.244 | ||
| ENC001831 |  |
0.519 | D0D2VS |  |
0.244 | ||
| ENC001893 |  |
0.474 | D0U3GL |  |
0.244 | ||
| ENC003477 |  |
0.474 | D0S3WH |  |
0.244 | ||
| ENC001172 |  |
0.424 | D08QKJ |  |
0.239 | ||
| ENC002989 |  |
0.414 | D0V8HA |  |
0.237 | ||
| ENC002267 |  |
0.410 | D0B4RU |  |
0.235 | ||