Summary

IMPPAT Phytochemical identifier: IMPHY008422

Phytochemical name: Lophanthoidin E

Synonymous chemical names:
lophanthoidin e

External chemical identifiers:
CID:14193978

---

Chemical structure information

SMILES:
CC(=O)OCC(C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC([C@@H]1[C@@H]([C@H]2O)O)(C)C)C

InChI:
InChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,24,26,28H,6-9H2,1-5H3/t10?,17-,19+,20-,22+/m0/s1

InChIKey:
NHVNNHGOOVAQDU-BGPWKCDQSA-N

DeepSMILES:
CC=O)OCCC=CO)C=CC=O)C6=O)))[C@@]C)CCCC[C@@H]6[C@@H][C@H]%10O))O)))C)C))))))))))C

Functional groups:
CC1=C(O)C(C)=C(C)C(=O)C1=O, CO, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(C1=O)C1CCCCC1CC2

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1O

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1C

---

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: Abietane diterpenoids

NP-Likeness score: 2.543

---

Chemical structure download