Petunidin 3-Glucoside
PubChem CID: 176449
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| Compound Synonyms | 6988-81-4, Petunidin 3-glucoside, Petunidin 3-monoglucoside, petunidin 3-O-beta-D-glucoside, Petunidin-3-O-glucoside chloride, Petunidin-3-glucoside, Petunidin-3-glucoside chloride, Petunidin-3-O-glucoside, AA9G36JBHT, Petunidin-3-O-glucoside (chloride), Petunidin monoglucoside, PETUNIDIN 3-GLUCOSIDE CHLORIDE, Petunidin 3-O-beta-glucopyranoside chloride, Flavylium, 3-(beta-D-glucopyranosyloxy)-3',4',5,7-tetrahydroxy-5'-methoxy-, chloride, (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, 1-Benzopyrylium, 5,7-dihydroxy-2-(3,4-dihydroxy-5-methoxyphenyl)-3-(beta-D-glucopyranosyloxy)-, chloride, anthocyanin Pt3G, DTXSID40990158, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-3,5,7-TRIHYDROXY-, CHLORIDE (1:1), MONO-.BETA.-D-GLUCOPYRANOSIDE, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-, CHLORIDE (1:1), UNII-AA9G36JBHT, 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1$l^(4)-chromen-1-ylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium, HY-N7832R, DTXCID701417263, GLXC-14730, EX-A4394, HY-N7832, Petunidin 3-O- beta -D-Glucoside, Glucopyranoside, petunidin, beta-D-, MFCD01762898, AKOS030573550, MP44898, 1ST40136, DA-56713, MS-29565, Petunidin 3-O-, A-glucopyranoside chloride, CS-0138370, Petunidin-3-glucoside chloride , HPLC Grade, Petunidin-3-O-glucoside (chloride) (Standard), 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-3,5,7-TRIHYDROXY-, CHLORIDE (1:1), MONO-BETA-D-GLUCOPYRANOSIDE, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-3-(BETA-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-, CHLORIDE (1:1), 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium Chloride, Flavylium, 3-(beta-D-glucopyranosyloxy)-3',4',5,7-tetrahydroxy-5'-methoxy-, chloride (9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H23ClO12 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBKZHMZCXXQMOX-YATQZQGFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -2.807 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.279 |
| Synonyms | petunidin-3-monoglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Petunidin 3-Glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.088 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.088 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 514.9 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.385261114285715 |
| Inchi | InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22, /h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27), 1H/t16-,18-,19+,20-,22-, /m1./s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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