Summary

IMPPAT Phytochemical identifier: IMPHY001511

Phytochemical name: Tilitriandrin

Synonymous chemical names:
tilitriandrine

External chemical identifiers:
CID:149348

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Chemical structure information

SMILES:
COc1cc2CCN(C3c2c(c1O)Oc1cc2C(NCCc2cc1OC)Cc1cc(-c2cc(C3)ccc2OC)c(O)cc1)C

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

InChIKey:
IXKWJOUSNXVCKD-UHFFFAOYSA-N

DeepSMILES:
COcccCCNCc6cc%10O))OcccCNCCc6cc%10OC))))))))Cccc-cccC%16)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)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31

Scaffold Graph level:
C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCCC(CC4CCC5CCCC(C2)C5C4)C31

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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: 1.729

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Chemical structure download