Garciesculentone C
PubChem CID: 163073703
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Garciesculentone C |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-6,6-dimethyl-5-(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C39H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSHKXAUBVGNCFV-VZXWCEDBSA-N |
| Fcsp3 | 0.5641025641025641 |
| Logs | -3.976 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.116 |
| Compound Name | Garciesculentone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.309256685106385 |
| Inchi | InChI=1S/C39H54O8/c1-22(2)12-13-26(24(5)6)20-38-21-27(19-30(42)37(9,10)47-11)36(7,8)39(35(38)46,17-16-23(3)4)34(45)31(33(38)44)32(43)25-14-15-28(40)29(41)18-25/h12,14-16,18,26-27,30,40-43H,5,13,17,19-21H2,1-4,6-11H3/t26?,27-,30+,38-,39+/m1/s1 |
| Smiles | CC(=CCC(C[C@]12C[C@H](C([C@](C1=O)(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C2=O)CC=C(C)C)(C)C)C[C@@H](C(C)(C)OC)O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients