Summary

IMPPAT Phytochemical identifier: IMPHY007102

Phytochemical name: Isoacteoside

Synonymous chemical names:
acteoside isomer, isoacteoside, isoverbascoside

External chemical identifiers:
CID:6476333, ChEMBL:CHEMBL504873, ZINC:ZINC000049898792, FDASRS:588LJK42AP, MolPort-020-005-866

---

Chemical structure information

SMILES:
O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1

InChIKey:
FNMHEHXNBNCPCI-QEOJJFGVSA-N

DeepSMILES:
O=COC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O)))))))/C=C/cccccc6)O))O

Functional groups:
CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Phenylethanoids

NP-Likeness score: 1.697

---

Chemical structure download