Summary

IMPPAT Phytochemical identifier: IMPHY010173

Phytochemical name: Ferutinine

Synonymous chemical names:
ferutinin

External chemical identifiers:
CID:354654, ChEMBL:CHEMBL465040, ZINC:ZINC000002564854, SureChEMBL:SCHEMBL12512403, MolPort-003-886-651

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Chemical structure information

SMILES:
CC1=CC[C@@]2([C@@H]([C@H](C1)OC(=O)c1ccc(cc1)O)[C@](CC2)(O)C(C)C)C

InChI:
InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1

InChIKey:
CYSHNJQMYORNJI-YUVXSKOASA-N

DeepSMILES:
CC=CC[C@@][C@@H][C@H]C7)OC=O)cccccc6))O))))))))[C@]CC5))O)CC)C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC=CCC2CCCC21)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC2CCCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC2CCCC21)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: Daucane sesquiterpenoids

NP-Likeness score: 2.444

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Chemical structure download