3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate
PubChem CID: 44256672
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate, LMPK12010067 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)CCC2CCCC(C2)CC2CC3C(CCCC3CC2C2CCCCC2)CC2CCCC(CC1)C2 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | Occcccc6))C=CO[C@@H]O[C@H]COC=O)CCC=O)OC[C@H]OC/[O+]=cc=C%20)cO%22)ccO)c6)))))))[C@H]O)C[C@@H]6O))O)))))))))O))))))[C@H]CC6O))O))O |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | OC1CCC(O)OCC2CCCC(O2)OC2CC3C(CCCC3OC2C2CCCCC2)OC2CCCC(CO1)O2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R,6S,7R,16R,17S,20S)-4,5,6,11,17,18,19,27-octahydroxy-23-(4-hydroxyphenyl)-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-1(28),22,24,26,29-pentaene-10,13-dione |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H33O18+ |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)OCC2CCCC(O2)[O+]=c2cccc3c2=CC(=C(c2ccccc2)O3)OC2CCCC(CO1)O2 |
| Inchi Key | MDSZBCFPVUABGB-SVUMSXGASA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,5-di-o-(beta-glucopyranosyl)-pelargonidin-6''-o-4,6'''-o-1-cyclic-malate |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=[O+]/C(C)OC, cO, cOC(c)=C(C)O[C@@H](C)OC |
| Compound Name | 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate |
| Exact Mass | 693.167 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 693.167 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 693.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H32O18/c32-12-3-1-11(2-4-12)28-18-7-14-16(45-28)5-13(33)6-17(14)46-30-26(40)25(39)23(37)20(49-30)10-44-29(42)15(34)8-21(35)43-9-19-22(36)24(38)27(41)31(47-18)48-19/h1-7,15,19-20,22-27,30-31,34,36-41H,8-10H2,(H-,32,33)/p+1/t15?,19-,20-,22-,23-,24?,25?,26-,27?,30?,31-/m1/s1 |
| Smiles | C1[C@@H]2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5[C@@H](C([C@@H]([C@H](O5)COC(=O)C(CC(=O)O1)O)O)O)O)O)C6=CC=C(C=C6)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 Dianthus Caryophyllus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279