Summary

IMPPAT Phytochemical identifier: IMPHY001392

Phytochemical name: 15-Demethylplumieride

Synonymous chemical names:
15-demethylplumieride

External chemical identifiers:
CID:44593505, ChEMBL:CHEMBL464702, ZINC:ZINC000042920327, MolPort-035-706-017

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/t7-,8+,11+,12+,13+,14-,15+,18-,19-,20+/m0/s1

InChIKey:
GGLAWDIODKKBQZ-SZSWQRSVSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@]C=C5))OC=O)C=C5)[C@@H]O)C))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=CCOC1=O, CC=CC, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(C=CC3C=COC(OC4CCCCO4)C32)O1

Scaffold Graph/Node level:
OC1CCC2(CCC3CCOC(OC4CCCCO4)C32)O1

Scaffold Graph level:
CC1CCC2(CCC3CCCC(CC4CCCCC4)C32)C1

---

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: 2.795

---

Chemical structure download