Summary

IMPPAT Phytochemical identifier: IMPHY006788

Phytochemical name: Isotrilobine

Synonymous chemical names:
isotrilobine

External chemical identifiers:
CID:12310578, ChEMBL:CHEMBL503241, ZINC:ZINC000042803773, FDASRS:WIB21F188O, SureChEMBL:SCHEMBL2996999

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Chemical structure information

SMILES:
COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC

InChI:
InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1

InChIKey:
SVMNNRZZJAFEJM-NSOVKSMOSA-N

DeepSMILES:
COcccccc6Occcccc6))C[C@@H]NC)CCcc6cOccc[C@H]C%22)NC)CCc6cc%10Oc%14cc%18)OC

Functional groups:
CN(C)C, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.787

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Chemical structure download