Cochlioquinone L
PubChem CID: 145721087
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| Compound Synonyms | Cochlioquinone L, (3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-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)-10-methoxy-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, CHEMBL4562387, CHEBI:224644 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| 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)-10-methoxy-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 | 2.8 |
| Molecular Formula | C29H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMTQXCKEEFJVNX-ZUOKQNSNSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -3.769 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.675 |
| Compound Name | Cochlioquinone L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4645122000000015 |
| Inchi | InChI=1S/C29H40O8/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/h9,15-17,23,26,33-34H,10-13H2,1-8H3/b14-9+/t15-,16+,17+,23+,26+,28-,29+/m0/s1 |
| Smiles | C/C=C(\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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients