Kankanoside G
PubChem CID: 44205526
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Kankanoside G, ((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy)oxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL590410 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C30H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMRQILWJRNGKKT-QLLFZWLSSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.499 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.188 |
| Compound Name | Kankanoside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 622.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9525621818181853 |
| Inchi | InChI=1S/C30H38O14/c1-15-24(35)27(38)25(36)21(43-15)14-42-29-26(37)22(13-41-23(34)9-5-17-4-8-19(32)20(33)12-17)44-30(28(29)39)40-11-10-16-2-6-18(31)7-3-16/h2-9,12,15,21-22,24-33,35-39H,10-11,13-14H2,1H3/b9-5+/t15-,21-,22+,24-,25-,26+,27+,28+,29-,30+/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]2O)OCCC3=CC=C(C=C3)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)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