Carneic Acid A
PubChem CID: 16083152
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| Compound Synonyms | CARNEIC ACID A, (2E,4E)-5-[(1R,2S,4aS,5R,8R,8aR)-2-[(E)-but-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid, CARNEate a, (2E)-5-((1R,2S,4AS,5R,8R,8ar)-2-((2E)-but-2-en-2-yl)-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)penta-2,4-dienoate, (2E)-5-[(1R,2S,4AS,5R,8R,8ar)-2-[(2E)-but-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate, (2E,4E)-5-((1R,2S,4aS,5R,8R,8aR)-2-((E)-but-2-en-2-yl)-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)penta-2,4-dienoic acid, CHEMBL498065, CHEBI:210991 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2E,4E)-5-[(1R,2S,4aS,5R,8R,8aR)-2-[(E)-but-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNDPLJZJPQWOMQ-XLSWVBTGSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.115 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.053 |
| Compound Name | Carneic Acid A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.2646016 |
| Inchi | InChI=1S/C21H30O3/c1-5-13(2)20-15(4)12-17-18(22)11-10-14(3)21(17)16(20)8-6-7-9-19(23)24/h5-9,12,14,16-18,20-22H,10-11H2,1-4H3,(H,23,24)/b8-6+,9-7+,13-5+/t14-,16+,17+,18-,20+,21-/m1/s1 |
| Smiles | C/C=C(\C)/[C@@H]1[C@@H]([C@H]2[C@@H](CC[C@H]([C@@H]2C=C1C)O)C)/C=C/C=C/C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all