Summary

IMPPAT Phytochemical identifier: IMPHY012522

Phytochemical name: Amataine

Synonymous chemical names:
amataine

External chemical identifiers:
CID:441539, ChEMBL:CHEMBL3325767, ChEBI:2625, ZINC:ZINC000087496123

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@@]15[C@H](N2CC4)O[C@@]24[C@H](C1)C[C@]16[C@H]7[C@]4(c4c(N2C5)c(OC)ccc4)CCN7CC[C@@H]6OCC1)cccc3

InChI:
InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1

InChIKey:
RZBFPDQKWUWUCK-SFUBKHQQSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@@][C@H]N9CC%12)))O[C@][C@H]C6)C[C@@][C@H][C@]6ccN9C%13))cOC))ccc6))))))CCN5CC[C@@H]9OCC%12)))))))))))))))))))))))))cccc6

Functional groups:
CN(C)C, COC, cN1CC[C@H](N(C)C)O[C@]1(C)C, cNC(C)=C(C)C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2C4OC56C7CC4(CN5c4ccccc4C64CCN5CCC6OCCC6(C7)C54)C4OCCC4(C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC34CCOC3C35CC6CC78CCOC7CCN7CCC9(C%10CCCCC%10N(C3)C69OC5N3CCC12C34)C78

Scaffold Graph level:
C1CCC2C(C1)CC1CCC34CCCC3C35CC6CC78CCCC7CCC7CCC9(C%10CCCCC%10C(C3)C69CC5C3CCC12C34)C78

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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, Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Aspidosperma type

NP-Likeness score: 1.522

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Chemical structure download