Summary

IMPPAT Phytochemical identifier: IMPHY014418

Phytochemical name: Spicatanol methyl ether

Synonymous chemical names:
spicatanol methyl ether

External chemical identifiers:
CID:44574437, ChEMBL:CHEMBL467052, ZINC:ZINC000040878699

---

Chemical structure information

SMILES:
CO[C@@H]1OC(=O)C=C1/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C

InChI:
InChI=1S/C21H28O4/c1-13-11-16(22)18-20(2,3)9-6-10-21(18,4)15(13)8-7-14-12-17(23)25-19(14)24-5/h7-8,11-12,15,18-19H,6,9-10H2,1-5H3/b8-7+/t15-,18-,19+,21+/m0/s1

InChIKey:
ILKIVDALMQTOOO-XYSGFGBLSA-N

DeepSMILES:
CO[C@@H]OC=O)C=C5/C=C/[C@H]C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C

Functional groups:
CC(C)=CC(C)=O, CO[C@@H]1OC(=O)C=C1/C=C/C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C=CC2C=CC(=O)C3CCCCC23)CO1

Scaffold Graph/Node level:
OC1CC(CCC2CCC(O)C3CCCCC23)CO1

Scaffold Graph level:
CC1CCC(CCC2CCC(C)C3CCCCC23)C1

---

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: Diterpenoids

NP-Likeness score: 2.965

---

Chemical structure download