Summary

IMPPAT Phytochemical identifier: IMPHY000327

Phytochemical name: methyl (1R,11S,12S,17S)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

Synonymous chemical names:
19,20-dihydroakuammicine

External chemical identifiers:
CID:11023792, ChEMBL:CHEMBL3103111, ZINC:ZINC000013309611

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Chemical structure information

SMILES:
CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C(=O)OC

InChI:
InChI=1S/C20H24N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h4-7,12-13,16,21H,3,8-11H2,1-2H3/t12-,13+,16+,20-/m1/s1

InChIKey:
STLBWCPHVBDPBV-AFTNEDFKSA-N

DeepSMILES:
CC[C@@H]CNCC[C@@][C@@H]5C[C@@H]9C=C6Ncc9cccc6))))))))C=O)OC

Functional groups:
CN(C)C, cNC(C)=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCC1CC23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CC3CCN4CCC12C4C3

Scaffold Graph level:
C1CCC2C(C1)CC1CC3CCC4CCC12C4C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Corynanthe type, Strychnos type

NP-Likeness score: 1.697

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Chemical structure download