Cochlioquinone D
PubChem CID: 76316514
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| Compound Synonyms | COCHLIOQUINONE D, (3R,4aR,6aR,12aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(E,2S)-4-methyl-3-oxohex-4-en-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)-6a,12b-dimethyl-9-((E,2S)-4-methyl-3-oxohex-4-en-2-yl)-1,2,3,4a,5,6,12,12a-octahydropyrano(3,2-a)xanthene-8,11-dione, CHEMBL2288171, CHEBI:198945 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4aR,6aR,12aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(E,2S)-4-methyl-3-oxohex-4-en-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVAGHYJGMXPWJS-FDCOXKCVSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -2.293 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.062 |
| Compound Name | Cochlioquinone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.831057200000001 |
| Inchi | InChI=1S/C28H38O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13,16,20-22,32H,9-12,14H2,1-7H3/b15-8+/t16-,20+,21+,22+,27+,28+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)[C@@H](C)C1=CC(=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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients