Summary

IMPPAT Phytochemical identifier: IMPHY002379

Phytochemical name: Chitraline

Synonymous chemical names:
chitraline

Chemical structure information

SMILES:
COc1cc2CCN([C@H](c2cc1O)Cc1ccc(cc1)Oc1cc2C[C@H]3N(C)CCc4c3c(-c2cc1O)c(O)c(c4)OC)C

InChI:
InChI=1S/C36H38N2O6/c1-37-11-9-21-15-31(42-3)29(39)18-25(21)27(37)13-20-5-7-24(8-6-20)44-32-17-23-14-28-34-22(10-12-38(28)2)16-33(43-4)36(41)35(34)26(23)19-30(32)40/h5-8,15-19,27-28,39-41H,9-14H2,1-4H3/t27-,28+/m0/s1

InChIKey:
BOIKIQGXBLVZFH-WUFINQPMSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))))Ccccccc6))OcccC[C@H]NC)CCcc6c-c%10cc%14O))))cO)cc6)OC))))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2Cc1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.217

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Chemical structure download