Amaranthin betacyanin
PubChem CID: 112500418
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| Compound Synonyms | Amarantin, Amaranthin, Amaranthin betacyanin, 15167-84-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Betalain alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]OcccC[C@H]/[N+]=CC=CC[C@H]NC=C6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Betalains |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 |
| Classyfire Subclass | Betacyanins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34N2O19 |
| Scaffold Graph Node Bond Level | C1=CC(=CC=[N+]2CCc3cc(OC4OCCCC4OC4CCCCO4)ccc32)CCN1 |
| Inchi Key | ATSKDYKYMQVTGH-POBNKHOBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | amaranthin, amaranthin betacyanin, amarantin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(=O)[O-], CO, CO[C@H](C)OC, c/[N+](C)=C/C=C1C=C(C(=O)O)NCC1, cO, cO[C@@H](C)OC |
| Compound Name | Amaranthin betacyanin |
| Exact Mass | 726.176 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.176 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 726.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 |
| Smiles | C\1[C@H](NC(=C/C1=C\C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=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 Graecizans (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Amaranthus Retroflexus (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Amaranthus Tricolor (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363130 - 4. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279