7-O-Methylvitexin 2''-O-beta-L-rhamnoside
PubChem CID: 86289613
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| Compound Synonyms | 7-O-Methylvitexin 2''-O-beta-L-rhamnoside, CHEBI:82684, isoswertisin 2''-O-beta-L-rhamnoside, 2''-alpha-rhamnopyranosyl-7-O-methylvitexin, Q27156206, (1S)-1,5-anhydro-2-O-(6-deoxy-beta-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol, (1S)-1,5-anhydro-2-O-(beta-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C28H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFUYHHROXLKXRR-FKTIEMRLSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.467 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.169 |
| Compound Name | 7-O-Methylvitexin 2''-O-beta-L-rhamnoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 592.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.549214761904765 |
| Inchi | InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients