Cyanidin-3-O-sambubioside-5-O-glucoside
PubChem CID: 74976933
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| Compound Synonyms | Cyanidin-3-O-sambubioside-5-O-glucoside, Cyanidin 3-sambubioside 5-glucoside, Cyanidin 3-sambubioside-5-glucoside, Cyanidin 5-glucoside 3-sambubioside, Cyanidin 3-O-sambubiosyl 5-O-glucoside, DTXSID501341525, Cyanidin 3-O-sambubioside 5-O-glucoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCOCOcccccccc6[o+]c%10cccccc6)O))O)))))))))O)))OCOCCO))CCC6O))O))O)))))))))))CCC6O))O))OCOCCCC6O))O))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Sambucus subspecies fruits and other plant subspecies [CCD]. Cyanidin 3-sambubioside 5-glucoside is found in many foods, some of which are blackcurrant, black elderberry, gooseberry, and fruits. |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964 |
| Iupac Name | 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H39O20+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2OCCCC2OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLBLWNPOURNBCY-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Cyanidin 3-O-sambubiosyl 5-O-glucoside, Cyanidin 3-sambubioside-5-glucoside, Cyanidin 5-glucoside 3-sambubioside, Cyanidin 3-O-sambubioside, Cyanidin 3-O-xylosyl-glucoside, Cyanidin 3-xyloglucoside, Sambicyanin, Sambucicyanin, 3,5,7,3',4'-Pentahydroxyflavylium-3-O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranoside, Cyanidin 3-O-(2-O-xylopyranosylglycopyranoside), Cyanidin-3-O-sambubioside, cyanidin-3-sambubioside-5-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cO, cOC(C)OC, c[o+]c |
| Compound Name | Cyanidin-3-O-sambubioside-5-O-glucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 743.203 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 743.203 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 743.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -0.8460851076923102 |
| Inchi | InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1 |
| Smiles | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sambucus Canadensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all