Summary

IMPPAT Phytochemical identifier: IMPHY000513

Phytochemical name: Purpurin B

Synonymous chemical names:
purpurin b

Chemical structure information

SMILES:
N#C/C(=Cc1ccc(c(c1)CC=C(C)C)O)/C(=C/c1ccc(cc1)O)/C#N

InChI:
InChI=1S/C23H20N2O2/c1-16(2)3-7-19-12-18(6-10-23(19)27)13-21(15-25)20(14-24)11-17-4-8-22(26)9-5-17/h3-6,8-13,26-27H,7H2,1-2H3/b20-11+,21-13+

InChIKey:
MEHGRNDEWRTQNA-VZLKJUJQSA-N

DeepSMILES:
N#C/C=Ccccccc6)CC=CC)C)))))O))))))/C=C/cccccc6))O))))))/C#N

Functional groups:
CC=C(C)C, c/C=C(C#N)/C(C#N)=C/c, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(C=Cc1ccccc1)=Cc1ccccc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.785

---

Chemical structure download