Summary

IMPPAT Phytochemical identifier: IMPHY008438

Phytochemical name: Longikaurin E

Synonymous chemical names:
longikaurin e

External chemical identifiers:
CID:56673383, ChEMBL:CHEMBL1802177, ZINC:ZINC000005166389

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]14CCCC([C@H]4[C@@H]([C@]3(OC1)O)O)(C)C)C(=O)C2=C

InChI:
InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21+,22-/m1/s1

InChIKey:
VLCMAXYGZMNIMT-HFMLIDFKSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H]C[C@][C@@H]6[C@]CCCC[C@H]6[C@@H][C@]%10OC%10))O))O)))C)C)))))))C=O)C5=C

Functional groups:
C=C(C)C(C)=O, CC(=O)OC, CO, CO[C@](C)(C)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2

Scaffold Graph/Node level:
CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.922

---

Chemical structure download