[(3R,4R,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 44256909
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| Compound Synonyms | Violanin, LMPK12010304 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 366.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CCC2CCCC(CC3CC4C(CC5CCCCC5)CCCC4CC3C3CCCCC3)C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))OC=O)/C=C/cccccc6))O)))))))))))))))[C@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OCC2CCCC(OC3CC4C(OC5CCCCO5)CCCC4OC3C3CCCCC3)O2)OC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4R,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H47O23+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(OCC2CCCC(Oc3cc4c(OC5CCCCO5)cccc4[o+]c3-c3ccccc3)O2)OC1 |
| Inchi Key | YLRJRFOZRJMCAN-GQMSQJEZSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | violanin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | [(3R,4R,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Exact Mass | 919.251 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 919.251 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 919.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15?,26?,27?,30-,31-,32+,33?,34-,35?,36?,37?,38+,40-,41-,42-/m1/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084