Bipolahydroquinone A
PubChem CID: 145721082
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| Compound Synonyms | Bipolahydroquinone A, (2S,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-one, (2S,4S)-2-((3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano(3,2-a)xanthen-9-yl)-4-methylhexan-3-one, CHEMBL4457625, CHEBI:224616 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C28H42O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUYDYDOXISKJMP-NMOAWYSDSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.499 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.008 |
| Compound Name | Bipolahydroquinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.041306542857145 |
| Inchi | InChI=1S/C28H42O7/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/h13-15,18-19,23,25,29,31-33H,8-12H2,1-7H3/t14-,15-,18+,19+,23+,25+,27-,28+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)[C@@H](C)C1=CC(=C2[C@H]([C@@H]3[C@]4(CC[C@@H](O[C@@H]4CC[C@]3(OC2=C1O)C)C(C)(C)O)C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients