Summary

IMPPAT Phytochemical identifier: IMPHY005137

Phytochemical name: Helenalin methacrylate

Synonymous chemical names:
helenalin methacrylate

External chemical identifiers:
CID:173069, ZINC:ZINC000006031433

---

Chemical structure information

SMILES:
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@@H]([C@]2([C@H]1C=CC2=O)C)OC(=O)C(=C)C

InChI:
InChI=1S/C19H22O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10,12-13,15-16H,1,4,8H2,2-3,5H3/t10-,12+,13-,15-,16+,19+/m1/s1

InChIKey:
USRAFFQOAADTTD-SVAVSBTGSA-N

DeepSMILES:
C[C@@H]C[C@H]OC=O)C=C)[C@H]5[C@@H][C@][C@H]%10C=CC5=O)))))C))OC=O)C=C)C

Functional groups:
C=C(C)C(=O)OC, C=C1CCOC1=O, O=C1C=CCC1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3C=CC(=O)C3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(O)C3CC21

Scaffold Graph level:
CC1CC2CCC3CCC(C)C3CC2C1C

---

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, Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.516

---

Chemical structure download