NPs Basic Information
|
Name |
Columellarin
|
| Molecular Formula | C15H20O2 | |
| IUPAC Name* |
(3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
|
|
| SMILES |
C[C@@H]1CCC2=C(C[C@H]3[C@H](C[C@@H]12)C(=C)C(=O)O3)C
|
|
| InChI |
InChI=1S/C15H20O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,12-14H,3-7H2,1-2H3/t8-,12+,13-,14+/m1/s1
|
|
| InChIKey |
GAPVTYWDGWKUKK-XAGKMFGPSA-N
|
|
| Synonyms |
Columellarin; 66873-37-8
|
|
| CAS | NA | |
| PubChem CID | 101316902 | |
| 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: | 232.32 | ALogp: | 2.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.358 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.632 | MDCK Permeability: | 0.00003060 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.036 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 94.84% |
| Volume Distribution (VD): | 3.566 | Fu: | 3.13% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.244 | CYP1A2-substrate: | 0.1 |
| CYP2C19-inhibitor: | 0.276 | CYP2C19-substrate: | 0.718 |
| CYP2C9-inhibitor: | 0.406 | CYP2C9-substrate: | 0.165 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.318 |
| CYP3A4-inhibitor: | 0.451 | CYP3A4-substrate: | 0.349 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.716 | Half-life (T1/2): | 0.155 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.807 | AMES Toxicity: | 0.082 |
| Rat Oral Acute Toxicity: | 0.378 | Maximum Recommended Daily Dose: | 0.409 |
| Skin Sensitization: | 0.833 | Carcinogencity: | 0.716 |
| Eye Corrosion: | 0.732 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.936 |
——————————————————————————————————————————
*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 | ||
| ENC003248 |  |
0.593 | D0A2AJ |  |
0.329 | ||
| ENC000808 |  |
0.419 | D0W3OS |  |
0.247 | ||
| ENC002374 |  |
0.397 | D0K7LU |  |
0.231 | ||
| ENC000707 |  |
0.382 | D0D2VS |  |
0.227 | ||
| ENC001408 |  |
0.343 | D04VIS |  |
0.223 | ||
| ENC004578 |  |
0.324 | D0X5KF |  |
0.222 | ||
| ENC004579 |  |
0.324 | D04JHN |  |
0.216 | ||
| ENC004574 |  |
0.324 | D0S3WH |  |
0.212 | ||
| ENC004575 |  |
0.324 | D0G6AB |  |
0.211 | ||
| ENC004576 |  |
0.324 | D02KIU |  |
0.200 | ||