Summary

IMPPAT Phytochemical identifier: IMPHY004496

Phytochemical name: Pinnarine

Synonymous chemical names:
pinnarin

External chemical identifiers:
CID:53356216, ChEBI:68106

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Chemical structure information

SMILES:
O[C@@H]1/C=C/[C@H](C)[C@H]2CCC[C@@]32CCC[C@@H](N3)C/C=C(/C(=O)OCC/C(=C/1)/Cl)C

InChI:
InChI=1S/C23H34ClNO3/c1-16-8-10-20(26)15-18(24)11-14-28-22(27)17(2)7-9-19-5-3-12-23(25-19)13-4-6-21(16)23/h7-8,10,15-16,19-21,25-26H,3-6,9,11-14H2,1-2H3/b10-8+,17-7+,18-15-/t16-,19+,20+,21+,23+/m0/s1

InChIKey:
YETAKRZPZUKKMS-IBSBDYNISA-N

DeepSMILES:
O[C@@H]/C=C/[C@H]C)[C@H]CCC[C@]5CCC[C@@H]N6)C/C=C/C=O)OCC/C=C/%22)/Cl))))))C

Functional groups:
C/C(Cl)=C/C, C/C=C(C)C(=O)OC, C/C=C/C, CNC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CCCC3(CCCC3CC=CCC=CCCO1)N2

Scaffold Graph/Node level:
OC1CCCC2CCCC3(CCCC3CCCCCCCCO1)N2

Scaffold Graph level:
CC1CCCCCCCCCC2CCCC23CCCC(CCC1)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.748

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Chemical structure download