Lansionic Acid
PubChem CID: 637079
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| Compound Synonyms | Lansionic acid, 3-[(1S,2S,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid, 3-{6-Isopropenyl-1,3-dimethyl-2-[2-(5,5,8a-trimethyl-2-methylene-6-oxo-decahydro-naphthalen-1-yl)-ethyl]-cyclohex-3-enyl}-propionic acid, 3-cyclohexene-1-propanoic acid, 2-[2-[(1S,4aR,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-6-oxo-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)-, rel-3-((1R,2R,6R)-6-isopropenyl-1,3-dimethyl-2-{2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylene-6-oxodecahydronaphthalen-1-yl]ethyl}cyclohex-3-en-1-yl)propanoic acid, 3-((1S,2S,6S)-2-(2-((1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)ethyl)-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)propanoic acid, 3-(6-Isopropenyl-1,3-dimethyl-2-(2-(5,5,8a-trimethyl-2-methylene-6-oxo-decahydro-naphthalen-1-yl)-ethyl)-cyclohex-3-enyl)-propionic acid, 3-cyclohexene-1-propanoic acid, 2-(2-((1S,4aR,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-6-oxo-1-naphthalenyl)ethyl)-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)-, rel-3-((1R,2R,6R)-6-isopropenyl-1,3-dimethyl-2-(2-((1R,4aS,8aS)-5,5,8a-trimethyl-2-methylene-6-oxodecahydronaphthalen-1-yl)ethyl)cyclohex-3-en-1-yl)propanoic acid, CHEMBL517195, 475987-07-6 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,2S,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBUMNLRXRGVNIJ-OLUUQECQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Lansionic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.575609000000002 |
| Inchi | InChI=1S/C30H46O3/c1-19(2)22-11-9-20(3)23(29(22,7)18-16-27(32)33)12-13-24-21(4)10-14-25-28(5,6)26(31)15-17-30(24,25)8/h9,22-25H,1,4,10-18H2,2-3,5-8H3,(H,32,33)/t22-,23-,24-,25-,29-,30+/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)(C)CCC(=O)O)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients