Rha(a1-3)[Glc(b1-6)][coumaroyl(3-OH)(-4)]Glc(b)-O-EtPh(4-OH)
PubChem CID: 102384936
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C35H46O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMBRVOQNVGKLEX-VSCMRGHWSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.871 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.438 |
| Compound Name | Rha(a1-3)[Glc(b1-6)][coumaroyl(3-OH)(-4)]Glc(b)-O-EtPh(4-OH) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.263 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.762795244444448 |
| Inchi | InChI=1S/C35H46O19/c1-15-24(41)26(43)29(46)35(50-15)54-32-30(47)34(48-11-10-16-2-6-18(37)7-3-16)52-22(14-49-33-28(45)27(44)25(42)21(13-36)51-33)31(32)53-23(40)9-5-17-4-8-19(38)20(39)12-17/h2-9,12,15,21-22,24-39,41-47H,10-11,13-14H2,1H3/b9-5+/t15-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC=C(C=C5)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients