Vitexin-4''-o-glucoside
PubChem CID: 56776173
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| Compound Synonyms | 178468-00-3, Vitexin -4''-O-glucoside, Vitexin-4''-o-glucoside, Vitexin-4-o-glucoside, Vitexin 4''-O-glucoside, 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 4''-O-Glucosylvitexin, Vitexin 4-O-glucoside, Vitexin glucoside, Vitexin 4 -O-glucoside, CHEMBL4869978, DTXSID90718309, Vitexin 4??-?-D-Glucopyranosyl, CHEBI:176365, DHA46800, HY-N5073, AKOS032946029, DA-68613, MS-30561, CS-0032294, Vitexin 4'-O-glucoside, analytical standard, (1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-4-O-beta-D-glucopyranosyl-D-glucitol, 8-((2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 8-(4-O--D-Glucopyranosyl--D-glucopyranosyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 8-[(2S,3R,4R,5S,6R)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)-5-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMEN-4-ONE, Vitexin-4-O-glucoside, 4H-1-Benzopyran-4-one, 8-(4-O-ss-D-glucopyranosyl-ss-D-glucopyranosyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, 8-(4-O-ss-D-Glucopyranosyl-ss-D-glucopyranosyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Vitexin 4'-O-glucoside, 4',5,7-Trihydroxyflavon |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDSUKTASTPEKBX-LXXMDOISSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.011 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.333 |
| Compound Name | Vitexin-4''-o-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6920411619047648 |
| Inchi | InChI=1S/C27H30O15/c28-7-15-19(34)20(35)23(38)27(41-15)42-24-16(8-29)40-26(22(37)21(24)36)18-12(32)5-11(31)17-13(33)6-14(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-32,34-38H,7-8H2/t15-,16-,19-,20+,21-,22-,23-,24-,26+,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all