Formononetin 7-O-rutinoside
PubChem CID: 91666352
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| Compound Synonyms | Formononetin 7-O-rutinoside, CHEBI:85135, 4'-methoxyisoflavone-7-O-[alpha-L-rhamnopyranosyl(1->6)]-beta-D-glucopyranoside, 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, Derriscanoside A, 4'-Methoxyisoflavone-7-O-(a-L-rhamnopyranosyl(1->6))-b-D-glucopyranoside, 4'-Methoxyisoflavone-7-O-[a-L-rhamnopyranosyl(1->6)]-b-D-glucopyranoside, Derriscannoside A, 4'-Methoxyisoflavone-7-O-(alpha-L-rhamnopyranosyl(1->6))-beta-D-glucopyranoside, 4'-Methoxyisoflavone-7-O-(I+--L-rhamnopyranosyl(1->6))-I2-D-glucopyranoside, 4'-Methoxyisoflavone-7-O-[I+--L-rhamnopyranosyl(1->6)]-I2-D-glucopyranoside, 3-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 3-(4-methoxyphenyl)-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(((2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 7-I2-Rutinosyloxy-4'-methoxyisoflavone, 7-beta-Rutinosyloxy-4'-methoxyisoflavone, Q27158351, 51351-35-0 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C28H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSCRYAYQFLBRDF-ZUTPBCDKSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.066 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.125 |
| Compound Name | Formononetin 7-O-rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.33419668780488 |
| Inchi | InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12-,19+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients