Summary

IMPPAT Phytochemical identifier: IMPHY002518

Phytochemical name: Galdosol

Synonymous chemical names:
galdosol

External chemical identifiers:
CID:13966127, ChEMBL:CHEMBL4098794, ZINC:ZINC000034199333, SureChEMBL:SCHEMBL4194868, MolPort-019-936-853

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c(C2=O)cc(c(c1O)O)C(C)C

InChI:
InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17+,20+/m1/s1

InChIKey:
SWVDNEGGBBYXGS-UWVAXJGDSA-N

DeepSMILES:
O=CO[C@H][C@@H][C@]5CCCC6C)C)))))ccC6=O))cccc6O))O))CC)C

Functional groups:
COC(C)=O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C23CCCCC2C1OC3=O

Scaffold Graph/Node level:
OC1C2CCCCC2C23CCCCC2C1OC3O

Scaffold Graph level:
CC1C2CCCCC2C23CCCCC2C1CC3C

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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: Diterpenoids

NP Classifier Class: Abietane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 2.552

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Chemical structure download