Summary

IMPPAT Phytochemical identifier: IMPHY001234

Phytochemical name: Insularine

Synonymous chemical names:
insularine

External chemical identifiers:
CID:10348927, ZINC:ZINC000085941286, FDASRS:60I96OKL0W

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1c1Oc5ccc(C[C@H]3N(CC2)C)cc5COc1c(c4)OC

InChI:
InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3/t28-,29-/m1/s1

InChIKey:
DPLLCJFNXPKFPB-FQLXRVMXSA-N

DeepSMILES:
COccOC))cccc6Occcccc6))C[C@H]NC)CCcc6cOccccC[C@H]%22NCC%26))C))))cc6COc%11cc%15)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4ccc5c(c41)Oc1ccc(cc1CO5)CC3NCC2

Scaffold Graph/Node level:
C1CC2CCNC3CC4CCC5OC6C(CCC7CCNC(CC8CCC(CC8)OC(C1)C23)C76)OCC5C4

Scaffold Graph level:
C1CC2CCCC3CC4CCC5CC6C(CCC5C4)CCC4CCCC(CC5CCC(CC5)CC(C1)C23)C46

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.499

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Chemical structure download