Garcinoic acid
PubChem CID: 10455173
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | GarcinoicAcid, Garcinoic acid, CHEMBL4463788, (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, trans-delta-Tocotrienoloic acid, tocotrienoloic acid, GTPL10734, CHEBI:190931, HY-N9454, NQD, BDBM50527521, AKOS040734096, NCGC00385362-01, NCGC00385362-02, Garcinoic acid, >=90% (LC/MS-ELSD), CS-0179237 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT543, NPT570 |
| Xlogp | 7.3 |
| Molecular Formula | C27H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOFWRHWADNWKSU-LRXIOGKNSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.575 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.835 |
| Compound Name | Garcinoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.548227206451614 |
| Inchi | InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1 |
| Smiles | CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients