Betalains
PubChem CID: 56841626
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| Compound Synonyms | Betalains, 37279-84-8, DTXSID80190731, Betalain, (2R)-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate, (2R)-1-((2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-ium-2-carboxylate, CHEBI:22861, DTXCID20113222, (1e,2r)-1-[(2e)-2-(2,6dicarboxy-2,3-dihydro-4(1h)pyridinylidene)ethylidene]-5(alpha-d-glucopyranosyloxy)-6hydroxy-2,3-dihydro-1hindolium-2-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 249.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Betalain alkaloids |
| Deep Smiles | OC[C@H]O[C@H]OcccC[C@@H]/[N+]=CC=C/CCNC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Betalains |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 |
| Classyfire Subclass | Betacyanins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26N2O13 |
| Scaffold Graph Node Bond Level | C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1 |
| Inchi Key | DHHFDKNIEVKVKS-MLZDZRTESA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | betalains |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)[O-], CO, c/[N+](C)=C/C=C1/C=C(C(=O)O)NCC1, cO, cO[C@H](C)OC |
| Compound Name | Betalains |
| Exact Mass | 550.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.143 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 550.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12?,14-,17-,18-,19+,20-,24+/m1/s1 |
| Smiles | C1[C@@H]([N+](=C/C=C/2\CC(NC(=C2)C(=O)O)C(=O)O)C3=CC(=C(C=C31)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Spinosus (Plant) Rel Props:Reference:ISBN:9789327275590