Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012627

Phytochemical name: Indicaxanthin

Synonymous chemical names:
Indicaxanthin, indicaxanthin

External chemical identifiers:
CID:CID_6096870, ChEMBL:CHEMBL4453776, SureChEMBL:SCHEMBL288232

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Chemical structure information

SMILES:
OC(=O)[C@@H]1C/C(=C\C=[N+]/2\CCC[C@H]2C(=O)[O-])/C=C(N1)C(=O)O

InChI:
InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1

InChIKey:
RJIIQBYZGJSODH-QWRGUYRKSA-N

DeepSMILES:
OC=O)[C@@H]C/C=C\C=[N+]\CCC[C@H]\5C=O)[O-])))))))))/C=CN6)C=O)O

Functional groups:
CC(=O)O, C/[N+](=C/C=C1/C=C(C(=O)O)NCC1)C, CC(=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(=CC=[N+]2CCCC2)CCN1

Scaffold Graph/Node level:
C1CCN(CCC2CCNCC2)C1

Scaffold Graph level:
C1CCC(CCC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP-Likeness score: 2.084

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Chemical structure download