Summary

IMPPAT Phytochemical identifier: IMPHY013307

Phytochemical name: Phlomiol

Synonymous chemical names:
phlomiol

External chemical identifiers:
CID:21582640, ChEMBL:CHEMBL2048639, ZINC:ZINC000084651850, SureChEMBL:SCHEMBL9057941

---

Chemical structure information

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

InChI:
InChI=1S/C17H26O13/c1-16(25)10-15(30-14-9(21)8(20)7(19)6(3-18)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)22/h4,6-12,14-15,18-23,25-26H,3H2,1-2H3/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16-,17+/m1/s1

InChIKey:
QNOVPOGNFVHQOK-FXFRRNMTSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H][C@H]5O))O))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)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: 2.625

---

Chemical structure download