Summary

IMPPAT Phytochemical identifier: IMPHY005278

Phytochemical name: Parfumine

Synonymous chemical names:
parfumine

External chemical identifiers:
CID:185623, ChEMBL:CHEMBL2374322, ChEBI:68994, ZINC:ZINC000036378770

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Chemical structure information

SMILES:
COc1cc2CCN([C@]3(c2cc1O)Cc1c(C3=O)c2OCOc2cc1)C

InChI:
InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1

InChIKey:
AHNUBWYOIHCGFN-FQEVSTJZSA-N

DeepSMILES:
COcccCCN[C@]c6cc%10O))))CccC5=O))cOCOc5cc9)))))))))))C

Functional groups:
CN(C)C, c1cOCO1, cC(C)=O, cO, 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: 1.758

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Chemical structure download