Summary

IMPPAT Phytochemical identifier: IMPHY002107

Phytochemical name: Celosianin II

Synonymous chemical names:
celosianin, celosianin ii

External chemical identifiers:
CID:11953905, ChEBI:3530

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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[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O

InChI:
InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1

InChIKey:
MPMOZJNSLITZSA-VSOFAJKKSA-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[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O

Functional groups:
CC(=O)O, CC(=O)[O-], CO, CO[C@H](C)OC, 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)OC1CCCOC1OC1CCCOC1Oc1ccc2c(c1)CC[N+]2=CC=C1C=CNCC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCOC1OC1CCCOC1OC1CCC2C(CCN2CCC2CCNCC2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1CC1CCC2C(CCC3CCCCC3)CCC2C1

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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: 2.014

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Chemical structure download