Capillarin Isovalerate
PubChem CID: 11289514
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| Compound Synonyms | capillarin isovalerate, 4-(1-oxoisochromen-3-yl)but-2-ynyl 3-methylbutanoate, CHEMBL479331, 653597-81-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | CCCC=O)OCC#CCcccccccc6c=O)o%10)))))))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1-oxoisochromen-3-yl)but-2-ynyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O4 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOVINARUPGPNJR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.274 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.047 |
| Synonyms | capillarin isovalerate |
| Esol Class | Soluble |
| Functional Groups | CC#CC, COC(C)=O, c=O, coc |
| Compound Name | Capillarin Isovalerate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2143592363636366 |
| Inchi | InChI=1S/C18H18O4/c1-13(2)11-17(19)21-10-6-5-8-15-12-14-7-3-4-9-16(14)18(20)22-15/h3-4,7,9,12-13H,8,10-11H2,1-2H3 |
| Smiles | CC(C)CC(=O)OCC#CCC1=CC2=CC=CC=C2C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all