Peltatoside
PubChem CID: 5484066
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| Compound Synonyms | Peltatoside, 23284-18-6, Quercetin-3-arabinoglucoside, 3-Arabinoglucosylquercetin, EINECS 245-555-1, Quercetin-3-O-arabinoglucoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, MFCD00017654, 3-(6-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranosyl) quercetin, Quercetin 3-arabinoglucoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((3R,4S,5S,6R)-3,4,5-trihydroxy-6-((1R,2R,3R)-1,2,3,4-tetrahydroxybutyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxan-2-yl]oxychromen-4-one, SCHEMBL3635414, DTXSID90945976, BDBM496919, cmdc.202100576, 12c, AKOS027383187, FQ65889, FS-6822, 3-((6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, HY-137583, CS-0140506, NS00051351, 3-Arabinoglucosylquercetin, Quercetin 3-vicianoside, Q63396313, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}CHROMEN-4-ONE, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-pentopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O16 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | YNMFDPCLPIMRFD-KSPKLRDJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | quercetin-3-arabinoglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Peltatoside |
| Exact Mass | 596.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 596.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084