Summary

IMPPAT Phytochemical identifier: IMPHY007532

Phytochemical name: Aguerin A

Synonymous chemical names:
aguerin a

External chemical identifiers:
CID:354589

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Chemical structure information

SMILES:
CC(C(=O)OC1CC(=C)C2C([C@@H]3C1C(=C)C(=O)O3)C(=C)[C@H](C2)O)C

InChI:
InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3/t12?,13-,14?,15?,16?,17+/m0/s1

InChIKey:
KCMNJMYYSFJSAZ-XIZJWTTESA-N

DeepSMILES:
CCC=O)OCCC=C)CC[C@@H]C7C=C)C=O)O5)))))C=C)[C@H]C5)O))))))))))C

Functional groups:
C=C(C)C, C=C1CCOC1=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCC(C)C32)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.253

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Chemical structure download