Summary

IMPPAT Phytochemical identifier: IMPHY012411

Phytochemical name: Bulgaramine

Synonymous chemical names:
bulgaramine

External chemical identifiers:
CID:178829

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN(C1=C2Cc2c1c1OCOc1cc2)C

InChI:
InChI=1S/C21H21NO4/c1-22-7-6-12-9-17(23-2)18(24-3)10-14(12)15-8-13-4-5-16-21(26-11-25-16)19(13)20(15)22/h4-5,9-10H,6-8,11H2,1-3H3

InChIKey:
ZAUHTLRQGBUIOI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))CCNC=C7Ccc5cOCOc5cc9))))))))))))C

Functional groups:
c1cOCO1, cC(C)=C(c)N(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC1=C2Cc2ccc3c(c21)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC1C2CC2CCC3OCOC3C21

Scaffold Graph level:
C1CCC2C(C1)CCCC1C2CC2CCC3CCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indenes and isoindenes

ClassyFire Subclass: Indenoazepines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.691

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Chemical structure download