Summary

IMPPAT Phytochemical identifier: IMPHY002331

Phytochemical name: Parfumidine

Synonymous chemical names:
parfumidine

Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN([C@]12Cc2c(C1=O)c1OCOc1cc2)C

InChI:
InChI=1S/C21H21NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9H,6-7,10-11H2,1-3H3/t21-/m0/s1

InChIKey:
PSBYWDSXDKNYKB-NRFANRHFSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@@]6CccC5=O))cOCOc5cc9)))))))))))C

Functional groups:
CN(C)C, c1cOCO1, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2c(ccc3c2OCO3)CC12NCCc1ccccc12

Scaffold Graph/Node level:
OC1C2C(CCC3OCOC32)CC12NCCC1CCCCC12

Scaffold Graph level:
CC1C2C(CCC3CCCC32)CC12CCCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

ClassyFire Subclass: Indanones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.403

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Chemical structure download