Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002386

Phytochemical name: Betanidin

Synonymous chemical names:
Betanidin, betanidin

External chemical identifiers:
CID:CID_135449343, ZINC:ZINC000064622547, FDASRS:9I2X8A06CQ

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Chemical structure information

SMILES:
OC(=O)[C@@H]1Cc2c(N1/C=C/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O)cc(c(c2)O)O

InChI:
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13-/m0/s1

InChIKey:
BBJUSJOGHYQDQX-WODDMCJRSA-N

DeepSMILES:
OC=O)[C@@H]CccN5/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))cccc6)O))O

Functional groups:
CC(=O)O, cN(/C=C/C1=CC(C(=O)O)=NCC1)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CN1CCc2ccccc21)C1=CC=NCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCN2CCC1CCNCC1

Scaffold Graph level:
C1CCC(CCC2CCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Betalain alkaloids

NP-Likeness score: 0.567

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Chemical structure download