Rha(a1-3)[coumaroyl(3-OH)(-4)]Glc(b)-O-Bn
PubChem CID: 102403915
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-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 | -0.3 |
| Molecular Formula | C28H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMYFBCWFVXYOHC-KZFXXQJMSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.809 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.298 |
| Compound Name | Rha(a1-3)[coumaroyl(3-OH)(-4)]Glc(b)-O-Bn |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8199007658536615 |
| Inchi | InChI=1S/C28H34O13/c1-14-21(33)22(34)23(35)28(38-14)41-26-24(36)27(37-13-16-5-3-2-4-6-16)39-19(12-29)25(26)40-20(32)10-8-15-7-9-17(30)18(31)11-15/h2-11,14,19,21-31,33-36H,12-13H2,1H3/b10-8+/t14-,19+,21-,22+,23+,24+,25+,26+,27+,28-/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)OCC4=CC=CC=C4)O)O)O)O |
| Nring | 4.0 |
| 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