Camelliquercetiside C
PubChem CID: 57400005
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| Compound Synonyms | Camelliquercetiside C, ((2S,3R,4S,5R,6R)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-5-hydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)-4-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL1957048 |
|---|---|
| Topological Polar Surface Area | 351.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C41H44O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJNXAFADOMWGIU-UFYQSDDJSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -4.181 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.247 |
| Compound Name | Camelliquercetiside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.232 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 888.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1301548984127 |
| Inchi | InChI=1S/C41H44O22/c1-15-28(49)32(53)34(55)39(58-15)57-14-25-30(51)36(62-40-33(54)29(50)23(47)13-56-40)38(61-26(48)9-4-16-2-6-18(42)7-3-16)41(60-25)63-37-31(52)27-22(46)11-19(43)12-24(27)59-35(37)17-5-8-20(44)21(45)10-17/h2-12,15,23,25,28-30,32-34,36,38-47,49-51,53-55H,13-14H2,1H3/b9-4+/t15-,23-,25+,28-,29-,30+,32+,33+,34+,36-,38+,39+,40-,41-/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)OC(=O)/C=C/C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all