Galbanic acid
PubChem CID: 7082474
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| Compound Synonyms | Galbanic acid, Asacoumarin B, 3566-55-0, 9OFS0HWC92, 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid, UNII-9OFS0HWC92, 2-Cyclohexene-1-butanoic acid, 6-(((2-oxo-2H-1-benzopyran-7-yl)oxy)methyl)-alpha,2,3,6-tetramethyl-, CYCLOHEXANEPROPANOIC ACID, 2,3-DIMETHYL-6-(1-METHYLETHYLIDENE)-2-(((2-OXO-2H-1-BENZOPYRAN-7-YL)OXY)METHYL)-, (1S,2S,3S)-, DTXSID60189163, 3-((1S,2S,3S)-2,3-Dimethyl-2-(((2-oxo-2H-chromen-7-yl)oxy)methyl)-6-(propan-2-ylidene)cyclohexyl)propanoic acid, 3-(2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoic acid, 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid, (-)-GALBANIC ACID, CHEMBL1078509, SCHEMBL12385429, DTXCID90111654, CHEBI:175181, STL564675, AKOS001580949, NCGC00342395-01, AB01334084-02, Q27272827, 2-CYCLOHEXENE-1-BUTANOIC ACID, 6-(((2-OXO-2H-1-BENZOPYRAN-7-YL)OXY)METHYL)-.ALPHA.,2,3,6-TETRAMETHYL- |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C24H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVWWNYPTZYQCSE-YFBXQHAESA-N |
| Fcsp3 | 0.5 |
| Logs | -4.512 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.911 |
| Compound Name | Galbanic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.337066213793104 |
| Inchi | InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1 |
| Smiles | C[C@H]1CCC(=C(C)C)[C@@H]([C@@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all