Summary

IMPPAT Phytochemical identifier: IMPHY004270

Phytochemical name: Isobetanin

Synonymous chemical names:
isobetanin

External chemical identifiers:
CID:6325438, ChEBI:5985

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Chemical structure information

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

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

InChIKey:
DHHFDKNIEVKVKS-RYGANQNKSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccC[C@H]/[N+]=CC=C/C[C@@H]NC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3CC(CC4CCCCC4)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: 2.456

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Chemical structure download