coumaroyl(-2)Rha(a1-6)Glc(b)-O-Bn
PubChem CID: 71578497
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| Compound Synonyms | CHEMBL2336746 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C28H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAROMCHBMXTZEN-VLFLJFMNSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.959 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.655 |
| Compound Name | coumaroyl(-2)Rha(a1-6)Glc(b)-O-Bn |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9529216000000016 |
| Inchi | InChI=1S/C28H34O12/c1-15-21(31)24(34)26(40-20(30)12-9-16-7-10-18(29)11-8-16)28(38-15)37-14-19-22(32)23(33)25(35)27(39-19)36-13-17-5-3-2-4-6-17/h2-12,15,19,21-29,31-35H,13-14H2,1H3/b12-9+/t15-,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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Source_db:cmaup_ingredients