Summary

IMPPAT Phytochemical identifier: IMPHY002309

Phytochemical name: methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate

Synonymous chemical names:
montanine

External chemical identifiers:
CID:101281058

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Chemical structure information

SMILES:
COC(=O)[C@]12C[C@H]3CN([C@@H]1[C@@H](C3)[C@@H](O)C)CC[C@]12Nc2c(C1=O)cc(cc2)OC

InChI:
InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(27)29-3)18(15)24(11-13)7-6-22(21)19(26)16-9-14(28-2)4-5-17(16)23-22/h4-5,9,12-13,15,18,23,25H,6-8,10-11H2,1-3H3/t12-,13-,15-,18+,21-,22-/m0/s1

InChIKey:
QTZPBQMTXNEKRX-UZZXJJOXSA-N

DeepSMILES:
COC=O)[C@]C[C@H]CN[C@@H]6[C@@H]C6)[C@@H]O)C))))CC[C@@]8NccC5=O))cccc6))OC

Functional groups:
CN(C)C, CO, COC(C)=O, cC(C)=O, cNC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2NC12CCN1CC3CCC1C2C3

Scaffold Graph/Node level:
OC1C2CCCCC2NC12CCN1CC3CCC1C2C3

Scaffold Graph level:
CC1C2CCCCC2CC12CCC1CC3CCC1C2C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Iboga type

NP-Likeness score: 1.201

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Chemical structure download