[(2R,3S,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 22524464
Connections displayed (default: 10).
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| Topological Polar Surface Area | 253.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | True |
| Molecular Formula | C28H24O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTTNFIOZYNBKEY-BNQKFRDBSA-N |
| Fcsp3 | 0.2142857142857142 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(2R,3S,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.112 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -4.459111651162794 |
| Inchi | InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20+,23-,26-,28+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients