Summary

IMPPAT Phytochemical identifier: IMPHY008125

Phytochemical name: Ferutinone

Synonymous chemical names:
ferutinone

External chemical identifiers:
CID:14563778, ZINC:ZINC000238731439

---

Chemical structure information

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

InChI:
InChI=1S/C22H28O5/c1-13(2)22(26)12-18(24)21(4)10-9-14(3)11-17(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-9,13,17,19,23,26H,10-12H2,1-4H3/t17-,19+,21-,22+/m0/s1

InChIKey:
WKEWZJPWSKTADE-OZROYSPXSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC=CCC2C(=O)CCC12)c1ccccc1

Scaffold Graph/Node level:
OC1CCC2C(OC(O)C3CCCCC3)CCCCC12

Scaffold Graph level:
CC(CC1CCCCC2C(C)CCC12)C1CCCCC1

---

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: 2.254

---

Chemical structure download