Isocochlioquinone
PubChem CID: 76331093
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| Compound Synonyms | Isocochlioquinone, CHEMBL2288173, CHEBI:219549, [(2S,3R,4S)-2-[(3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3R,4S)-2-[(3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQQWSAMDCPJWPC-FHAXAJMQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.805 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.862 |
| Compound Name | Isocochlioquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.12382090526316 |
| Inchi | InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,25,27,32-33,35H,9-13H2,1-8H3/t15-,16-,20+,21+,25+,27+,29-,30+/m0/s1 |
| Smiles | CC[C@H](C)[C@H]([C@@H](C)C1=CC(=C2C(=O)[C@@H]3[C@]4(CC[C@@H](O[C@@H]4CC[C@]3(OC2=C1O)C)C(C)(C)O)C)O)OC(=O)C |
| 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