Summary

IMPPAT Phytochemical identifier: IMPHY011117

Phytochemical name: Torilolide

Synonymous chemical names:
torilolide

External chemical identifiers:
CID:13715181

---

Chemical structure information

SMILES:
C/C=C(/C(=O)OC/C/1=C/CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C)C

InChI:
InChI=1S/C20H26O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)11-18-17(10-9-16)15(4)20(22)24-18/h5,8,11,18H,6-7,9-10,12H2,1-4H3/b13-11+,14-5+,16-8+/t18-/m1/s1

InChIKey:
KGWAJNHQUWKJGM-CQIUZYDTSA-N

DeepSMILES:
C/C=C/C=O)OC/C=C/CC/C=C/[C@@H]C=CC)C=O)O5)))CC%10)))))/C)))))))))C

Functional groups:
C/C(C)=C/C, C/C=C(C)C, C/C=C(C)C(=O)OC, CC1=C(C)C(=O)OC1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC=CCCC=CC2O1

Scaffold Graph/Node level:
OC1CC2CCCCCCCCC2O1

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1

---

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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.874

---

Chemical structure download