Cochlioquinone K
PubChem CID: 145721086
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cochlioquinone K, (3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione, (3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-9-((2S,4S)-4-methyl-3-oxohexan-2-yl)-1,2,3,4a,5,6,12,12a-octahydropyrano(3,2-a)xanthene-8,11-dione, CHEMBL4443329, CHEBI:224639 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C29H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRTBGKLVNMDZDI-RDCUXBDJSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -2.86 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.337 |
| Compound Name | Cochlioquinone K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.537011400000002 |
| Inchi | InChI=1S/C29H42O8/c1-9-14(2)20(30)15(3)18-21(31)25-19(22(32)24(18)35-8)23(33)26-28(6)12-10-16(27(4,5)34)36-17(28)11-13-29(26,7)37-25/h14-17,23,26,33-34H,9-13H2,1-8H3/t14-,15-,16+,17+,23+,26+,28-,29+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)[C@@H](C)C1=C(C(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients