Summary

IMPPAT Phytochemical identifier: IMPHY002108

Phytochemical name: Lampranthin II

Synonymous chemical names:
lampranthin iis

External chemical identifiers:
CID:11953909, ChEBI:6368

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](/[N+](=CC=C5/C[C@H](NC(=C5)C(=O)O)C(=O)O)/c4cc3O)C(=O)[O-])[C@@H]([C@H]([C@@H]2O)O)O)ccc1O

InChI:
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1

InChIKey:
BRMDRKOAVZEJCS-WPUGSIMNSA-N

DeepSMILES:
COccc/C=C/C=O)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))))))))))ccc6O

Functional groups:
CC(=O)O, CC(=O)[O-], CO, c/C=C/C(=O)OC, c/[N+](C)=C/C=C1/C=C(C(=O)O)NCC1, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)CC[N+]3=CC=C2C=CNCC2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(CCC4CCCCC4)CCC3C2)C1

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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: 2.019

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Chemical structure download