Delphinidin 3-arabinoside
PubChem CID: 91810628
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| Compound Synonyms | Delphinidin-3-o-arabinoside, 171370-55-1, Delphinidin 3-arabinoside, Delphinidin-3-O-arabinoside chloride, UNII-8KIE206XHA, 8KIE206XHA, Delphinidin 3-o-alpha-L-arabinopyranoside, Delphinidin 3-alpha-L-arabinopyranoside, (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol, chloride, 1-Benzopyrylium, 3-(alpha-L-arabinopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, chloride (1:1), Delphinidin-3-O-arabinoside (chloride), DELPHINIDIN 3-O-.ALPHA.-L-ARABINOPYRANOSIDE, 1-BENZOPYRYLIUM, 3-(.ALPHA.-L-ARABINOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-, CHLORIDE (1:1), CHEBI:169736, Delphinidin 3-arabinoside chloride, DTXSID101341478, AKOS040763598, FS-7464, HY-129140, CS-0103763, DELPHINIDIN 3-.ALPHA.-L-ARABINOPYRANOSIDE, Q27270673, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromeniumyl alpha-L-arabinopyranoside chloride |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OcccO)ccc6)[o+]ccc6)O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))cccO)ccc6)O))O.[Cl-] |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol, chloride |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H19ClO11 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 |
| Inchi Key | BQQCUFJAUJKCKH-GOWHUIJJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | delphinidin-3-arabinoside |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Delphinidin 3-arabinoside |
| Exact Mass | 470.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.062 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 470.8 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7, /h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26), 1H/t13-,17-,18+,20-, /m0./s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O.[Cl-] |
| 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 Lagerstroemia Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279