Summary

IMPPAT Phytochemical identifier: IMPHY013729

Phytochemical name: Miraxanthin-III

Synonymous chemical names:
miraxanthins iii

External chemical identifiers:
CID:135438593

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Chemical structure information

SMILES:
Oc1ccc(cc1)CC/N=C/C=C/1CC(NC(=C1)C(=O)O)C(=O)O

InChI:
InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8+

InChIKey:
LWXJBFFPVPUUSL-GTSVTKQESA-N

DeepSMILES:
Occcccc6))CC/N=C/C=CCCNC=C6)C=O)O))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(=CC=NCCc2ccccc2)CCN1

Scaffold Graph/Node level:
C1CCC(CCNCCC2CCNCC2)CC1

Scaffold Graph level:
C1CCC(CCCCCC2CCCCC2)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 Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Betalain alkaloids, Phenylethylamines

NP-Likeness score: 1.587

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Chemical structure download