CID 44256732
PubChem CID: 44256732
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| Compound Synonyms | Cyanidin 3-sophoroside-5-glucoside, LMPK12010127 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 340.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]Occcccccc6[o+]c%10cccccc6)O))O)))))))))O)))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,5S)-2-[(2S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H41O21+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2OCCCC2OC2CCCCO2)cc1 |
| Inchi Key | LOXRHOFBKUTJEZ-UOVHCIAHSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | cyanidin 3-sophoroside-5-glucoside, cyanidin-3-sophoroside-5-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | CID 44256732 |
| Exact Mass | 773.214 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 773.214 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 773.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18?,19?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O[C@H]6[C@@H](C([C@@H](C(O6)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 Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788185042084