Summary

IMPPAT Phytochemical identifier: IMPHY010867

Phytochemical name: Tiliaresine

Synonymous chemical names:
tiliaresine

External chemical identifiers:
CID:14527214, ZINC:ZINC000238738628

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Chemical structure information

SMILES:
COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1N(C)CCc3c1cc1Oc4c5[C@H](C2)N(C)CCc5c(cc4Oc1c3)OC

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

InChIKey:
OZRDZWNMHMHRQG-NSOVKSMOSA-N

DeepSMILES:
COcccccc6-cccccc6O))))C[C@@H]NC)CCcc6ccOcc[C@H]C%20)NC)CCc6ccc%10Oc%14c%18)))))OC

Functional groups:
CN(C)C, 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: 1.477

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Chemical structure download