8-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID: 118737369
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| Compound Synonyms | CHEMBL3426716 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 8-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Is Pains | False |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQWBUINTTIQIMR-OURRYLLXSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 8-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8435411619047652 |
| Inchi | InChI=1S/C27H30O15/c1-37-16-6-11(2-4-14(16)29)13-7-38-22-12(18(13)31)3-5-15(30)23(22)42-25-21(34)20(33)19(32)17(41-25)8-39-26-24(35)27(36,9-28)10-40-26/h2-7,17,19-21,24-26,28-30,32-36H,8-10H2,1H3/t17-,19-,20+,21-,24-,25+,26+,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@](CO5)(CO)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients