Summary

IMPPAT Phytochemical identifier: IMPHY007413

Phytochemical name: Malkangunin

Synonymous chemical names:
malkangunin, malkangunin (sesquiterpene ester), malkangunin( sesquiterpene ester)

External chemical identifiers:
CID:90473155

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Chemical structure information

SMILES:
OCC12C(O)CCC(C32CC(C(C1OC(=O)c1ccccc1)OC(=O)C)C(O3)(C)C)C

InChI:
InChI=1S/C24H32O7/c1-14-10-11-18(27)23(13-25)20(30-21(28)16-8-6-5-7-9-16)19(29-15(2)26)17-12-24(14,23)31-22(17,3)4/h5-9,14,17-20,25,27H,10-13H2,1-4H3

InChIKey:
GCFQOAVTRWVJDV-UHFFFAOYSA-N

DeepSMILES:
OCCCO)CCCC6CCCC%10OC=O)cccccc6)))))))))OC=O)C))))CO5)C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2COC3(CCCCC13)C2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2COC3(CCCCC13)C2)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC3(CCCCC13)C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Agarofuran sesquiterpenoids

NP-Likeness score: 2.746

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Chemical structure download