Cochlioquinone J
PubChem CID: 145721085
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cochlioquinone J, (3R,4aR,6aR,12aR,12bR)-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,12aR,12bR)-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, CHEMBL4440162, CHEBI:224635 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,4aR,6aR,12aR,12bR)-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 | 4.1 |
| Molecular Formula | C29H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSKLUOBTEYVPMP-LYSUHOOWSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -6.28 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.451 |
| Compound Name | Cochlioquinone J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1371176000000025 |
| Inchi | InChI=1S/C29H42O7/c1-9-15(2)22(30)16(3)21-24(32)25-17(23(31)26(21)34-8)14-18-28(6)12-10-19(27(4,5)33)35-20(28)11-13-29(18,7)36-25/h15-16,18-20,33H,9-14H2,1-8H3/t15-,16-,18+,19+,20+,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]3C2)(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