Syringalide A 3'-O-Rha
PubChem CID: 46228755
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| Compound Synonyms | Syringalide A 3'-O-Rha, CHEMBL590396 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C31H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCVDCGNCACPEQN-MXIJRSCASA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -2.801 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.684 |
| Compound Name | Syringalide A 3'-O-Rha |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 636.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.176944733333337 |
| Inchi | InChI=1S/C31H40O14/c1-16-25(36)27(38)26(37)23(43-16)15-42-30-28(39)31(41-12-11-17-3-7-19(33)8-4-17)44-22(14-32)29(30)45-24(35)10-6-18-5-9-20(34)21(13-18)40-2/h3-10,13,16,22-23,25-34,36-39H,11-12,14-15H2,1-2H3/b10-6+/t16-,22+,23-,25-,26-,27+,28+,29+,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all