Summary

IMPPAT Phytochemical identifier: IMPHY008844

Phytochemical name: Gomphrenin II

Synonymous chemical names:
gomphrenin ii

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](/[N+]/3=CC=C2/C[C@@H](NC(=C2)C(=O)O)C(=O)O)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)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)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:
YUDKHXMQDKVDGU-ILSCUSFNSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O)))C[C@H]/[N+]/5=CC=C/C[C@@H]NC=C/6)C=O)O))))C=O)O))))))))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+]2CCc3ccc(OC4CCCCO4)cc32)CCN1

Scaffold Graph/Node level:
C1CCC(OC2CCC3CCN(CCC4CCNCC4)C3C2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3CCC(CC4CCCCC4)CC23)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: 2.413

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Chemical structure download