Petunidin 3-arabinoside
PubChem CID: 91810653
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| Compound Synonyms | Petunidin 3-arabinoside, Petunidin-3-o-arabinoside, UNII-BZ15OON7AW, BZ15OON7AW, 679429-94-8, Petunidin 3-o-alpha-L-arabinopyranoside, 1-Benzopyrylium, 3-(arabinosyloxy)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-, chloride (1:1), Petunidin-3-O-arabinoside chloride, 28500-03-0, 1-Benzopyrylium, 3-(alpha-L-arabinopyranosyloxy)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-, chloride (1:1), 1-BENZOPYRYLIUM, 3-(.ALPHA.-L-ARABINOPYRANOSYLOXY)-2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-5,7-DIHYDROXY-, CHLORIDE (1:1), Petunidin-3-arabinoside chloride, CHEBI:176112, AKOS040763607, FS-7467, PETUNIDIN 3-O-.ALPHA.-L-ARABINOPYRANOSIDE, Q27274972, (2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol, chloride |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccccc6O))O)))c[o+]cccO)ccc6cc%10O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))O.[Cl-] |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol, chloride |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H21ClO11 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 |
| Inchi Key | DGLWRNZJQCODBU-IMBWBGPSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | petunidin-3-arabinoside |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Petunidin 3-arabinoside |
| Exact Mass | 484.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.077 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.8 |
| 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/C21H20O11.ClH/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20, /h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26), 1H/t13-,18-,19+,21-, /m0./s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)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