Summary

IMPPAT Phytochemical identifier: IMPHY004125

Phytochemical name: Amarantin

Synonymous chemical names:
amaranthin, amaranthin betacyanin, amarantin

External chemical identifiers:
CID:112500418, ChEBI:2621

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=CC=C/4C[C@H](NC(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

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

InChIKey:
ATSKDYKYMQVTGH-POBNKHOBSA-N

DeepSMILES:
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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(=CC=[N+]2CCc3cc(OC4OCCCC4OC4CCCCO4)ccc32)CCN1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Betalains

ClassyFire Subclass: Betacyanins and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Betalain alkaloids

NP-Likeness score: 2.298

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Chemical structure download