Summary

IMPPAT Phytochemical identifier: IMPHY005494

Phytochemical name: Dehydrobufotenine

Synonymous chemical names:
dehydrobufotenine

External chemical identifiers:
CID:205042

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Chemical structure information

SMILES:
Oc1ccc2c3c1[N+](C)(C)CCc3c[nH]2

InChI:
InChI=1S/C12H14N2O/c1-14(2)6-5-8-7-13-9-3-4-10(15)12(14)11(8)9/h3-4,7,13H,5-6H2,1-2H3/p+1

InChIKey:
XRZDSPVDZKCARG-UHFFFAOYSA-O

DeepSMILES:
Occcccc6[N+]C)C)CCc6c[nH]9

Functional groups:
cO, c[N+](C)(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c[nH]c3c1)CC[NH2+]2

Scaffold Graph/Node level:
C1CC2NCCC3CNC(C1)C32

Scaffold Graph level:
C1CC2CCCC3CCC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Pyrroloquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Pyrroloquinoline alkaloids

NP-Likeness score: 1.37

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Chemical structure download