Cassiaoccidentalin C
PubChem CID: 44258219
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| Compound Synonyms | Cassiaoccidentalin C, 6-C-(6-Deoxy-ribo-hexos-3-ulosyl)diomestin 2''-O-rhamnoside, LMPK12110808 |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,5R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C28H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIQAFMGHGPCUFZ-WEMDXCSNSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.141 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.375 |
| Compound Name | Cassiaoccidentalin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 590.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9618155619047646 |
| Inchi | InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-16(41-17)11-4-5-15(38-3)12(29)6-11/h4-10,20-21,23,25-29,31-35,37H,1-3H3/t9?,10?,20-,21+,23?,25-,26-,27?,28-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@@H](OC([C@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients