Cochlioquinone I
PubChem CID: 122394050
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| Compound Synonyms | Cochlioquinone I, (3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-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,12S,12aS,12bR)-12-hydroxy-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, CHEMBL4586080, CHEBI:224630 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-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 | 2.6 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HWMRSJKGOYUXJF-SXPMMVDJSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -3.937 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.995 |
| Compound Name | Cochlioquinone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.230951000000002 |
| Inchi | InChI=1S/C28H38O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h8,13,15,18-19,23,25,32-33H,9-12H2,1-7H3/b14-8+/t15-,18+,19+,23+,25+,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]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients