Rha(a1-3)[coumaroyl(3-OH)(-4)]Glc2Ac(b)-O-EtPh(4-OH)
PubChem CID: 102403917
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| Topological Polar Surface Area | 231.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-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 | 0.4 |
| Molecular Formula | C31H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMNDIPCHUVLVJK-RHHHWDBBSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -6.089 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.675 |
| Compound Name | Rha(a1-3)[coumaroyl(3-OH)(-4)]Glc2Ac(b)-O-EtPh(4-OH) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 650.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4735494782608725 |
| Inchi | InChI=1S/C31H38O15/c1-15-24(38)25(39)26(40)30(42-15)46-28-27(45-23(37)10-6-18-5-9-20(35)21(36)13-18)22(14-32)44-31(29(28)43-16(2)33)41-12-11-17-3-7-19(34)8-4-17/h3-10,13,15,22,24-32,34-36,38-40H,11-12,14H2,1-2H3/b10-6+/t15-,22+,24-,25+,26+,27+,28-,29+,30-,31+/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)OCCC3=CC=C(C=C3)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 5.0 |
| 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