Delphinidin 3-sambubioside
PubChem CID: 10196837
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| Compound Synonyms | Delphinidin 3-O-beta-D-sambubioside, Delphinidin 3-sambubioside, 53158-73-9, (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-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, CHEBI:74810, DTXSID301343044, PD161372, C20491, Q27144921, 178275-92-8, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside |
|---|---|
| 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 | OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-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 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H29O16+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 |
| Inchi Key | TWYYVOVDSNRIJM-AFAGGVQESA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | delphinidin 3-sambubioside, delphinidin-3-sambubioside, delphinidin-3-sambubiosides |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Delphinidin 3-sambubioside |
| 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 |
| 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/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=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 |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Barringtonia Racemosa (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16018963