[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 11813924
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C28H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIWNHMGTDGWOEF-OQHNQDISSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.345 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.973 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 584.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8208322476190513 |
| Inchi | InChI=1S/C28H24O14/c29-9-19-23(37)24(38)27(42-28(39)11-5-16(34)22(36)17(35)6-11)26(41-19)21-14(32)7-13(31)20-15(33)8-18(40-25(20)21)10-1-3-12(30)4-2-10/h1-8,19,23-24,26-27,29-32,34-38H,9H2/t19-,23-,24+,26+,27-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients