NPs Basic Information
|
Name |
(6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
|
| Molecular Formula | C15H18O2 | |
| IUPAC Name* |
(6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
|
|
| SMILES |
CC1=COC2=C1C(=O)C([C@@](C2)(C)C=C)C(=C)C
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|
| InChI |
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13?,15-/m0/s1
|
|
| InChIKey |
ZVMJXSJCBLRAPD-WUJWULDRSA-N
|
|
| Synonyms |
Curzerenone
|
|
| CAS | NA | |
| PubChem CID | 137705001 | |
| 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: | 230.3 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 30.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.705 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.69 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0.955 | Pgp-substrate: | 0.04 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 97.16% |
| Volume Distribution (VD): | 1.84 | Fu: | 3.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.964 | CYP1A2-substrate: | 0.778 |
| CYP2C19-inhibitor: | 0.85 | CYP2C19-substrate: | 0.641 |
| CYP2C9-inhibitor: | 0.742 | CYP2C9-substrate: | 0.234 |
| CYP2D6-inhibitor: | 0.897 | CYP2D6-substrate: | 0.36 |
| CYP3A4-inhibitor: | 0.892 | CYP3A4-substrate: | 0.492 |
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ADMET: Excretion
| Clearance (CL): | 3.524 | Half-life (T1/2): | 0.452 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.27 |
| Drug-inuced Liver Injury (DILI): | 0.251 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.51 | Maximum Recommended Daily Dose: | 0.188 |
| Skin Sensitization: | 0.164 | Carcinogencity: | 0.89 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.052 |
| Respiratory Toxicity: | 0.975 |
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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 | ||
| ENC002272 |  |
0.324 | D0H6VY |  |
0.246 | ||
| ENC002226 |  |
0.313 | D0K7LU |  |
0.205 | ||
| ENC000782 |  |
0.313 | D06XWB |  |
0.188 | ||
| ENC001895 |  |
0.273 | D0A2AJ |  |
0.188 | ||
| ENC001925 |  |
0.273 | D0F7CS |  |
0.176 | ||
| ENC001046 |  |
0.267 | D0O1UZ |  |
0.174 | ||
| ENC003099 |  |
0.264 | D0N0RU |  |
0.173 | ||
| ENC000194 |  |
0.254 | D0S5CH |  |
0.169 | ||
| ENC004825 |  |
0.244 | D0U4VT |  |
0.167 | ||
| ENC006091 |  |
0.243 | D04GJN |  |
0.165 | ||