Summary

IMPPAT Phytochemical identifier: IMPHY004940

Phytochemical name: Heptaphylline

Synonymous chemical names:
heptaphylline

External chemical identifiers:
CID:5318015, ChEMBL:CHEMBL1689799, ChEBI:69927, ZINC:ZINC000015272361

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Chemical structure information

SMILES:
O=Cc1cc2c(c(c1O)CC=C(C)C)[nH]c1c2cccc1

InChI:
InChI=1S/C18H17NO2/c1-11(2)7-8-14-17-15(9-12(10-20)18(14)21)13-5-3-4-6-16(13)19-17/h3-7,9-10,19,21H,8H2,1-2H3

InChIKey:
ICYHRFZZQCYWNF-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6O))CC=CC)C)))))[nH]cc5cccc6

Functional groups:
CC=C(C)C, cC=O, cO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 1.546

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Chemical structure download