Summary

IMPPAT Phytochemical identifier: IMPHY000224

Phytochemical name: Isoamaranthin

Synonymous chemical names:
isoamaranthin, isoamarantin

External chemical identifiers:
CID:102154177

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3C[C@@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)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/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b2-1+/t12-,14+,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1

InChIKey:
HNGVOGUQLNOBKK-UELJFMSOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccC[C@@H]Nc5cc9O))))/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))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, CO, CO[C@H](C)OC, cN(C)/C=C/C1=CC(C(=O)O)=NCC1, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CN1CCc2cc(OC3OCCCC3OC3CCCCO3)ccc21)C1=CC=NCC1

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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Betalain alkaloids

NP-Likeness score: 1.464

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Chemical structure download