Summary

IMPPAT Phytochemical identifier: IMPHY007808

Phytochemical name: dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23,32-dihydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatria

Synonymous chemical names:
conophyllidine

External chemical identifiers:
CID:16663648, ChEMBL:CHEMBL220132

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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@@]12CCN5CC=C4)CC)C(=O)OC)cc(c(c3OC)OC)O

InChI:
InChI=1S/C44H50N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45-46,49-50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43+,44+/m1/s1

InChIKey:
XVLKCTCGGIJHCK-BFENJZFZSA-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@@]96CCN5CC=C9))))))))CC))))C=O)OC)))))))))))))))))cccc6OC)))OC)))O

Functional groups:
CC=CC, CN(C)C, CO, cNC(C)=C(C)C(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC=C3Nc4cc5c(cc4C34CCN(C1)C24)C1C(CC2CC=C3Nc4ccccc4C34CCN1C24)O5

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CC4OC5CC6NC7CCC8CCCN9CCC7(C6CC5C4N4CCC12C34)C89

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CC4CC5CC6CC7CCC8CCCC9CCC7(C6CC5C4C4CCC12C34)C89

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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: 2.056

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Chemical structure download