2''-O-Galloylisoorientin
PubChem CID: 11146416
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| Compound Synonyms | 2''-O-Galloylisoorientin, CHEBI:228995, [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H24O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSIULUAZHQTOJC-NSSNTOQXSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.126 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.299 |
| Compound Name | 2''-O-Galloylisoorientin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.112 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 600.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6905116511627942 |
| Inchi | InChI=1S/C28H24O15/c29-8-19-23(37)25(39)27(43-28(40)10-4-15(34)22(36)16(35)5-10)26(42-19)21-14(33)7-18-20(24(21)38)13(32)6-17(41-18)9-1-2-11(30)12(31)3-9/h1-7,19,23,25-27,29-31,33-39H,8H2/t19-,23-,25+,26+,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients