Summary

IMPPAT Phytochemical identifier: IMPHY008830

Phytochemical name: Filicanone

Synonymous chemical names:
filicanone

Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CCC(=O)[C@@H]1C)C)C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23+,24+,25-,26+,27+,28-,29-,30+/m0/s1

InChIKey:
TWHJFXMQVDTKEL-PJSHEIEJSA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C)))))C)))))))))C

Functional groups:
CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Filicane triterpenoids

NP-Likeness score: 2.429

---

Chemical structure download