Isocochlioquinone F
PubChem CID: 145721088
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| Compound Synonyms | Isocochlioquinone F, [(2S,3R,4R)-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, ((2S,3R,4R)-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, (2S,3R,4R)-2-((2R,4AR,4BR,10ar,12ar)-6,9-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-5-oxo-2,3,4,4a,4b,5,10a,11,12,12a-decahydro-1,10-dioxatetraphen-8-yl)-4-methylhexan-3-yl acetic acid, (2S,3R,4R)-2-[(2R,4AR,4BR,10ar,12ar)-6,9-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-5-oxo-2,3,4,4a,4b,5,10a,11,12,12a-decahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetic acid, CHEMBL4557352, CHEBI:224649 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | CQQWSAMDCPJWPC-FUYSHLMJSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | Isocochlioquinone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.304 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3R,4R)-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 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 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-/m1/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 |
| Xlogp | 5.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H44O8 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients