NPs Basic Information
|
Name |
b(+)-.alpha.-methylene-.alpha.-fenchocamphorone
|
| Molecular Formula | C10H14O | |
| IUPAC Name* |
7,7-dimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one
|
|
| SMILES |
C=C1C(=O)C2CCC1C2(C)C
|
|
| InChI |
InChI=1S/C10H14O/c1-6-7-4-5-8(9(6)11)10(7,2)3/h7-8H,1,4-5H2,2-3H3
|
|
| InChIKey |
KDWGBAOETSUSRM-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 150.22 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.485 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.531 | MDCK Permeability: | 0.00004270 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 76.95% |
| Volume Distribution (VD): | 0.942 | Fu: | 11.91% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.351 | CYP1A2-substrate: | 0.168 |
| CYP2C19-inhibitor: | 0.188 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.438 | CYP2C9-substrate: | 0.577 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.75 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.243 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.838 | Half-life (T1/2): | 0.12 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.113 |
| Drug-inuced Liver Injury (DILI): | 0.101 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.725 | Maximum Recommended Daily Dose: | 0.806 |
| Skin Sensitization: | 0.471 | Carcinogencity: | 0.071 |
| Eye Corrosion: | 0.633 | Eye Irritation: | 0.48 |
| Respiratory Toxicity: | 0.978 |
——————————————————————————————————————————
*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 | ||
| ENC001898 |  |
0.381 | D0H1QY |  |
0.261 | ||
| ENC000613 |  |
0.366 | D0A2AJ |  |
0.254 | ||
| ENC000482 |  |
0.366 | D0Z8SF |  |
0.244 | ||
| ENC000151 |  |
0.333 | D0D2VS |  |
0.233 | ||
| ENC002084 |  |
0.318 | D0V8HA |  |
0.220 | ||
| ENC003109 |  |
0.296 | D04VIS |  |
0.213 | ||
| ENC002110 |  |
0.296 | D06XMU |  |
0.205 | ||
| ENC003097 |  |
0.296 | D0K0EK |  |
0.205 | ||
| ENC000153 |  |
0.273 | D0Z1XD |  |
0.200 | ||
| ENC003084 |  |
0.273 | D0U4VT |  |
0.200 | ||