Glc(b1-4)[coumaroyl(3-OMe)(-6)]2-deoxy-D-araHex(a1-2b)Fruf
PubChem CID: 25080023
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3S,4R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C28H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBJZMZSYAYPPPD-SJLLZFDRSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -1.397 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.793 |
| Compound Name | Glc(b1-4)[coumaroyl(3-OMe)(-6)]2-deoxy-D-araHex(a1-2b)Fruf |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4477037391304375 |
| Inchi | InChI=1S/C28H40O18/c1-40-15-6-12(2-4-13(15)32)3-5-19(34)41-10-18-25(44-27-24(38)23(37)21(35)16(8-29)43-27)14(33)7-20(42-18)46-28(11-31)26(39)22(36)17(9-30)45-28/h2-6,14,16-18,20-27,29-33,35-39H,7-11H2,1H3/b5-3+/t14-,16-,17-,18-,20-,21-,22-,23+,24-,25+,26+,27+,28+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H](C[C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients