Summary

IMPPAT Phytochemical identifier: IMPHY011228

Phytochemical name: Isopenniclavine

Synonymous chemical names:
isopenniclavine

External chemical identifiers:
CID:12311156, ZINC:ZINC000033832021, FDASRS:957F5HGG0I

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Chemical structure information

SMILES:
OC[C@]1(O)CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3

InChI:
InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16-/m1/s1

InChIKey:
KCHBNRCSCHMJFD-GDBMZVCRSA-N

DeepSMILES:
OC[C@]O)CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5

Functional groups:
CN(C)C, CO, cC(C)=CC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2c3cccc4[nH]cc(c34)CC2NCC1

Scaffold Graph/Node level:
C1CNC2CC3CNC4CCCC(C2C1)C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ergoline and derivatives

ClassyFire Subclass: Clavines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Ergot alkaloids

NP-Likeness score: 1.36

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Chemical structure download