Delphinidin 3-O-sambubioside
PubChem CID: 74977035
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| Compound Synonyms | Delphinidin 3-O-sambubioside, Delphinidin-3-O-sambubioside, Delphinidin 3-sambubioside, 2-(2-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol, 2-[2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, DTXSID401341522, PD161373 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCOCOccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))CCC6O))O))OCOCCCC6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Hibiscus sabdariffa (roselle). Delphinidin 3-sambubioside is found in many foods, some of which are common pea, black chokeberry, blackcurrant, and herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H29O16+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 |
| Inchi Key | TWYYVOVDSNRIJM-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Delphinidin 3-sambubioside, delphinidin-3-o-sambubioside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cO, cOC(C)OC, c[o+]c |
| Compound Name | Delphinidin 3-O-sambubioside |
| Kingdom | Organic compounds |
| Exact Mass | 597.146 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 597.146 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 597.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1 |
| Smiles | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)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 Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all