quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside)
PubChem CID: 11274280
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| Compound Synonyms | quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside), CHEBI:66284, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, ((2R,3S,4S,5R,6S)-6-((2S,3R,4R,5R,6S)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-4,5-dihydroxy-6-methyloxan-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-(6-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranosyl)-alpha-L-mannopyranoside, G89197, Q27134825, QUERCETIN-3-O-ALPHA-(6'''-CAFFEOYLGLUCOSYL-BETA-1,2-RHAMNOSIDE), 851222-75-8 |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C36H36O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFERBGPVRSLDSL-GVZNLTFMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.87 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.597 |
| Compound Name | quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.185 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 772.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.316923000000003 |
| Inchi | InChI=1S/C36H36O19/c1-13-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)12-50-24(43)7-3-14-2-5-17(38)19(40)8-14)36(51-13)54-33-28(46)25-21(42)10-16(37)11-22(25)52-32(33)15-4-6-18(39)20(41)9-15/h2-11,13,23,26-27,29-31,34-42,44-45,47-49H,12H2,1H3/b7-3+/t13-,23+,26-,27+,29-,30+,31+,34+,35-,36-/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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients