Summary

IMPPAT Phytochemical identifier: IMPHY013643

Phytochemical name: Isorotundifoline

Synonymous chemical names:
isorotundifoline

External chemical identifiers:
CID:102232176, ZINC:ZINC000033833533

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Chemical structure information

SMILES:
CO/C=C([C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@@]12C(=O)Nc2c1c(O)ccc2)/C(=O)OC

InChI:
InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18-,22-/m0/s1

InChIKey:
IXWWTVSMMIIIFZ-JCIDKMOXSA-N

DeepSMILES:
CO/C=C[C@H]C[C@@H]NC[C@@H]6CC))))CC[C@]5C=O)Ncc5cO)ccc6)))))))))))))))/C=O)OC

Functional groups:
CN(C)C, CO/C=C(C)C(=O)OC, cNC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CCN1CCCCC12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CCN1CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C12CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Simple oxindole alkaloids

NP-Likeness score: 2.012

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Chemical structure download