Cibotiumbaroside B
PubChem CID: 44481790
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CIBOTIUMBAROSIDE B, ((2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(((2R,3S,5S)-3-hydroxy-2,5-dimethoxyoxolan-3-yl)methoxy)-2-(hydroxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(2R,3S,5S)-3-hydroxy-2,5-dimethoxyoxolan-3-yl]methoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL1078424, 1187547-09-6 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(2R,3S,5S)-3-hydroxy-2,5-dimethoxyoxolan-3-yl]methoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C22H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FETGVTKHZTUDCC-ZIYLAOJSSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.863 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.088 |
| Compound Name | Cibotiumbaroside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.514964942857144 |
| Inchi | InChI=1S/C22H30O13/c1-30-16-8-22(29,21(31-2)35-16)10-32-20-18(28)17(27)19(14(9-23)33-20)34-15(26)6-4-11-3-5-12(24)13(25)7-11/h3-7,14,16-21,23-25,27-29H,8-10H2,1-2H3/b6-4+/t14-,16+,17-,18-,19-,20-,21-,22+/m1/s1 |
| Smiles | CO[C@@H]1C[C@@]([C@@H](O1)OC)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all