Summary

IMPPAT Phytochemical identifier: IMPHY008450

Phytochemical name: Isoline

Synonymous chemical names:
isoline

External chemical identifiers:
CID:185716, ZINC:ZINC000031502631

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Chemical structure information

SMILES:
CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3

InChI:
InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1

InChIKey:
IYLGZMTXKJYONK-ACLXAEORSA-N

DeepSMILES:
CC[C@@]O)C[C@@H]C)[C@]C)OC=O)C)))C=O)OCC=CCN[C@H]5[C@H]OC%15=O)))CC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCCC(C)CC2CCC3CCC(CC1)C32

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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: 2.238

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Chemical structure download