Summary

IMPPAT Phytochemical identifier: IMPHY011179

Phytochemical name: Swazine

Synonymous chemical names:
swazine

External chemical identifiers:
CID:279070, ChEMBL:CHEMBL1988972

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Chemical structure information

SMILES:
O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O

InChI:
InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3

InChIKey:
WRPOYLQBTYIKSB-UHFFFAOYSA-N

DeepSMILES:
O=COCCCNC5C=CC5))COC=O)CCCC%15=C))C))OC3)))C)O

Functional groups:
C=C(C)C(=O)OC, CC1(C)CO1, CC=C(C)C, CN(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2(CO2)CC(=O)OCC2=CCN3CCC(OC1=O)C23

Scaffold Graph/Node level:
CC1CC2(CO2)CC(O)OCC2CCN3CCC(OC1O)C23

Scaffold Graph level:
CC1CCC2CCC3CCC(CC(C)C(C)CC4(CC4)C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.626

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Chemical structure download