Summary

IMPPAT Phytochemical identifier: IMPHY013208

Phytochemical name: Isotiliarine

Synonymous chemical names:
nortiliacorine a

External chemical identifiers:
CID:630659

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Chemical structure information

SMILES:
COc1cc2CCN(C3c2c2c1Oc1cc4CCNC(c4cc1O2)Cc1cc(-c2cc(C3)ccc2OC)c(O)cc1)C

InChI:
InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3

InChIKey:
DOUULZLWVARYRD-UHFFFAOYSA-N

DeepSMILES:
COcccCCNCc6cc%10OcccCCNCc6cc%10O%14))))Cccc-cccC%20)ccc6OC))))))))cO)cc6)))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2

Scaffold Graph/Node level:
C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31

Scaffold Graph level:
C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31

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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: 1.726

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Chemical structure download