Kaempferol 3-b-laminaribioside
PubChem CID: 137918199
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| Compound Synonyms | Kaempferol 3-b-laminaribioside, 75836-21-4, AKOS040734397, 3-[(2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C27H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKOZVTRKRQJDAV-IKQCVBCTSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.264 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.348 |
| Compound Name | Kaempferol 3-b-laminaribioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5187790372093053 |
| Inchi | InChI=1S/C27H30O16/c28-7-14-17(33)20(36)21(37)26(40-14)42-24-18(34)15(8-29)41-27(22(24)38)43-25-19(35)16-12(32)5-11(31)6-13(16)39-23(25)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,24,26-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,24+,26+,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients