Summary

IMPPAT Phytochemical identifier: IMPHY008790

Phytochemical name: Ferugin

Synonymous chemical names:
ferugin

External chemical identifiers:
CID:184085, ChEMBL:CHEMBL1836964, ZINC:ZINC000006020297

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Chemical structure information

SMILES:
Oc1ccc(cc1)C(=O)O[C@H]1CC(=C)[C@H](C[C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)O

InChI:
InChI=1S/C22H30O5/c1-13(2)22(26)10-9-21(4)12-17(24)14(3)11-18(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-8,13,17-19,23-24,26H,3,9-12H2,1-2,4H3/t17-,18-,19+,21+,22+/m0/s1

InChIKey:
KZSXMCLSPHIQCN-JIWOIOHBSA-N

DeepSMILES:
Occcccc6))C=O)O[C@H]CC=C)[C@H]C[C@@][C@@H]7[C@@]O)CC5))CC)C))))C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCC2C(OC(=O)c2ccccc2)C1

Scaffold Graph/Node level:
CC1CCC2CCCC2C(OC(O)C2CCCCC2)C1

Scaffold Graph level:
CC1CCC2CCCC2C(CC(C)C2CCCCC2)C1

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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: Daucane sesquiterpenoids

NP-Likeness score: 2.555

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Chemical structure download