Camellianoside
PubChem CID: 11988368
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| Compound Synonyms | camellianoside, CHEBI:65569, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranoside, quercetin 3-O-beta-xylopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->6)-O-beta-D-glucopyranoside, 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, 3-((2S,3R,4S,5S,6R)-6-(((2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, Q27134024, Quercetin-3-O-xylopyranosyl-1-3-O-rhamnopyranosyl-1-6-O-glucopyranoside, Quercetin 3-O-b-xylopyranosyl-(1->3)-O-a-L-rhamnopyranosyl-(1->6)-O-b-D-glucopyranoside, Quercetin 3-O-I2-xylopyranosyl-(1->3)-O-I+--L-rhamnopyranosyl-(1->6)-O-I2-D-glucopyranoside |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | GSTBDLJYXUQTFK-FODKTCEYSA-N |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | Camellianoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.196 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 742.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.008335507692312 |
| Inchi | InChI=1S/C32H38O20/c1-9-19(38)28(51-30-24(43)20(39)15(37)7-46-30)26(45)31(48-9)47-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23-,24+,25+,26+,28+,30-,31+,32-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O |
| Xlogp | -2.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H38O20 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients