Clausenidinaric acid
PubChem CID: 10043229
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| Compound Synonyms | clausenidinaric acid, CHEMBL453804 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Deep Smiles | C=CCccO)c/C=C/C=O)O))))ccc6O))C=O)CCO6)C)C)))))))))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[5,7-dihydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-4-oxo-3H-chromen-8-yl]prop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | O=C1CCOc2ccccc21 |
| Inchi Key | RCWHURATSALMKC-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | clausenidinaric acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c/C=C/C(=O)O, cC(C)=O, cO, cOC |
| Compound Name | Clausenidinaric acid |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O6/c1-6-18(2,3)14-15(23)10(7-8-12(21)22)17-13(16(14)24)11(20)9-19(4,5)25-17/h6-8,23-24H,1,9H2,2-5H3,(H,21,22)/b8-7+ |
| Smiles | CC1(CC(=O)C2=C(O1)C(=C(C(=C2O)C(C)(C)C=C)O)/C=C/C(=O)O)C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042114