Summary

IMPPAT Phytochemical identifier: IMPHY009691

Phytochemical name: Nemoroside

Synonymous chemical names:
nemoroside

External chemical identifiers:
CID:6440776

---

Chemical structure information

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

InChI:
InChI=1S/C25H36O12/c1-12(6-8-26)4-3-5-13(2)22(32)35-20-14-7-9-33-23(16(14)25(11-28)21(20)37-25)36-24-19(31)18(30)17(29)15(10-27)34-24/h5-7,9,14-21,23-24,26-31H,3-4,8,10-11H2,1-2H3/b12-6+,13-5+/t14-,15-,16-,17-,18+,19-,20+,21+,23+,24+,25-/m1/s1

InChIKey:
IAGZLJOLJLDXTL-NLXSLLBDSA-N

DeepSMILES:
OC/C=C/CC/C=C/C=O)O[C@H][C@@H]C=CO[C@H][C@@H]6[C@@][C@H]9O3))CO))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C)))))C

Functional groups:
C/C=C(/C)C, C/C=C(C)C(=O)OC, CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3OC3C2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CC4OC4C32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC4CC4C23)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 3.363

---

Chemical structure download