Isofischeric acid
PubChem CID: 24867644
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| Compound Synonyms | Isofischeric acid, 32180-37-3, CHEMBL1513076, AKOS040740308, NCGC00160179-01, AK-693/21212018 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)Ccoccc5C[C@H]9C=C)C=O)O))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | c1cc2c(o1)CCCC2 |
| Inchi Key | VZTBSJNBYKYYRW-SWLSCSKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isofischeric acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)O, C=CC, coc |
| Compound Name | Isofischeric acid |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O3/c1-5-15(4)7-13-11(9(2)8-18-13)6-12(15)10(3)14(16)17/h5,8,12H,1,3,6-7H2,2,4H3,(H,16,17)/t12-,15+/m0/s1 |
| Smiles | CC1=COC2=C1C[C@H]([C@](C2)(C)C=C)C(=C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Fischeri (Plant) Rel Props:Reference:ISBN:9770972795006