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-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 118737370
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| Compound Synonyms | CHEMBL3426718 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | HZMGJVBPGHEMBU-VMOSEKDFSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 41.0 |
| 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-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.143 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 580.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| 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-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.9680494878048802 |
| Inchi | InChI=1S/C26H28O15/c27-8-26(36)9-39-25(23(26)35)38-7-15-18(32)19(33)20(34)24(40-15)41-21-14(30)5-13(29)16-17(31)12(6-37-22(16)21)10-1-3-11(28)4-2-10/h1-6,15,18-20,23-25,27-30,32-36H,7-9H2/t15-,18-,19+,20-,23-,24+,25+,26-/m1/s1 |
| Smiles | C1[C@@]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)(CO)O |
| Xlogp | -1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H28O15 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients