Summary

IMPPAT Phytochemical identifier: IMPHY010671

Phytochemical name: Conophylline

Synonymous chemical names:
conophylline

External chemical identifiers:
CID:15226696, ChEMBL:CHEMBL506768, ZINC:ZINC000095543572, MolPort-039-052-547

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H](O)[C@H]1Oc5c([C@H]1N2CC4)cc1c(c5)NC2=C(C[C@]4([C@H]5[C@@]12CCN5C[C@@H]1[C@H]4O1)CC)C(=O)OC)cc(c(c3OC)OC)O

InChI:
InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1

InChIKey:
QZRIMAMDGWAHPQ-ATPAGDLWSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O)[C@H]Occ[C@H]5N9CC%12))))cccc6)NC=CC[C@][C@H][C@@]96CCN5C[C@@H][C@H]9O3)))))))))CC))))C=O)OC)))))))))))))))))cccc6OC)))OC)))O

Functional groups:
CN(C)C, CO, C[C@H]1O[C@H]1C, cNC(C)=C(C)C(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3cc4c(cc3C23CCN2CC5OC5C(C1)C23)C1C(CC2CC=C3Nc5ccccc5C35CCN1C25)O4

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CC4OC5CC6NC7CCC8C9OC9CN9CCC7(C6CC5C4N4CCC12C34)C89

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CC4CC5CC6CC7CCC8C9CC9CC9CCC7(C6CC5C4C4CCC12C34)C98

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.916

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Chemical structure download