Summary

IMPPAT Phytochemical identifier: IMPHY002146

Phytochemical name: Dehydrocycloatalantin

Synonymous chemical names:
dehydrocycloatalantin

External chemical identifiers:
CID:101664553

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Chemical structure information

SMILES:
O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)C(=O)C(=O)C34[C@@]([C@H]1CC2)(C=CC3=O)COC4(C)C)C

InChI:
InChI=1S/C26H26O8/c1-21(2)25-15(27)6-9-24(25,12-32-21)14-5-8-22(3)18(13-7-10-31-11-13)33-20(30)19-26(22,34-19)23(14,4)16(28)17(25)29/h6-7,9-11,14,18-19H,5,8,12H2,1-4H3/t14-,18-,19+,22-,23-,24-,25?,26+/m0/s1

InChIKey:
DNGIYWIRBISPJG-OHOMYKOWSA-N

DeepSMILES:
O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)C=O)C=O)C[C@@][C@H]6CC%10)))C=CC5=O))))COC5C)C))))))))))C

Functional groups:
CC(=O)C(C)=O, COC, C[C@]12CCOC(=O)[C@H]1O2, O=C1C=CCC1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)C2CCC3C(C(=O)C(=O)C45COCC34C=CC5=O)C23OC13

Scaffold Graph/Node level:
OC1OC(C2CCOC2)C2CCC3C(C(O)C(O)C45COCC34CCC5O)C23OC13

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C(C(C)C(C)C45CCCC34CCC5C)C23CC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Eicosanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.827

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Chemical structure download