Summary

IMPPAT Phytochemical identifier: IMPHY014537

Phytochemical name: Voaharine

Synonymous chemical names:
voaharine

External chemical identifiers:
CID:101243263, ZINC:ZINC000169654737

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Chemical structure information

SMILES:
CC[C@@]12CN(CC[C@@]3(C(=O)C(=Nc4ccccc34)C1)O)C[C@@H]1[C@H]2O1

InChI:
InChI=1S/C19H22N2O3/c1-2-18-9-14-16(22)19(23,12-5-3-4-6-13(12)20-14)7-8-21(11-18)10-15-17(18)24-15/h3-6,15,17,23H,2,7-11H2,1H3/t15-,17-,18+,19-/m1/s1

InChIKey:
JYOSOFOPWRUQKW-OQIJWPOYSA-N

DeepSMILES:
CC[C@@]CNCC[C@@]C=O)C=Ncccccc%106)))))))C9)))O))))C[C@@H][C@H]6O3

Functional groups:
CN(C)C, CO, C[C@H]1O[C@H]1C, cN=C(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=Nc3ccccc3C1CCN1CC(C2)C2OC2C1

Scaffold Graph/Node level:
OC1C2CC3CN(CCC1C1CCCCC1N2)CC1OC31

Scaffold Graph level:
CC1C2CC3CC(CCC1C1CCCCC1C2)CC1CC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Quinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.469

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Chemical structure download