NPs Basic Information
|
Name |
1,2,5,5,6,7-Hexamethylbicyclo[4.1.0]hept-2-en-4-one
|
| Molecular Formula | C13H20O | |
| IUPAC Name* |
1,2,2,5,6,7-hexamethylbicyclo[4.1.0]hept-4-en-3-one
|
|
| SMILES |
CC1C2(C1(C(C(=O)C=C2C)(C)C)C)C
|
|
| InChI |
InChI=1S/C13H20O/c1-8-7-10(14)11(3,4)13(6)9(2)12(8,13)5/h7,9H,1-6H3
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|
| InChIKey |
HHMBQNKUAMXTQL-UHFFFAOYSA-N
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|
| Synonyms |
1,2,5,5,6,7-Hexamethylbicyclo[4.1.0]hept-2-en-4-one; 1,2,2,5,6,7-Hexamethylbicyclo[4.1.0]hept-4-en-3-one #
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|
| CAS | NA | |
| PubChem CID | 600979 | |
| 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: | 192.3 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.567 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.779 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.954 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.045 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.086 | Plasma Protein Binding (PPB): | 80.53% |
| Volume Distribution (VD): | 1.182 | Fu: | 30.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.09 | CYP1A2-substrate: | 0.901 |
| CYP2C19-inhibitor: | 0.217 | CYP2C19-substrate: | 0.947 |
| CYP2C9-inhibitor: | 0.157 | CYP2C9-substrate: | 0.381 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.233 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.599 |
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ADMET: Excretion
| Clearance (CL): | 10.093 | Half-life (T1/2): | 0.183 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.465 |
| Drug-inuced Liver Injury (DILI): | 0.135 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.135 | Maximum Recommended Daily Dose: | 0.157 |
| Skin Sensitization: | 0.651 | Carcinogencity: | 0.492 |
| Eye Corrosion: | 0.389 | Eye Irritation: | 0.797 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC003025 |  |
0.286 | D0H1QY |  |
0.231 | ||
| ENC004208 |  |
0.281 | D0D2TN |  |
0.213 | ||
| ENC001898 |  |
0.280 | D0U4VT |  |
0.200 | ||
| ENC000949 |  |
0.279 | D0Z1XD |  |
0.200 | ||
| ENC002344 |  |
0.274 | D0I2SD |  |
0.198 | ||
| ENC003566 |  |
0.274 | D04GJN |  |
0.198 | ||
| ENC003565 |  |
0.274 | D0E9KA |  |
0.194 | ||
| ENC000146 |  |
0.271 | D0L2LS |  |
0.190 | ||
| ENC004125 |  |
0.270 | D0P0HT |  |
0.189 | ||
| ENC003242 |  |
0.269 | D04SFH |  |
0.184 | ||