Summary

IMPPAT Phytochemical identifier: IMPHY003013

Phytochemical name: Isomonospermoside

Synonymous chemical names:
isomonospermoside

External chemical identifiers:
CID:42607822

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(ccc2O)C2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-5-9(1-4-12(16)24)14-7-13(25)11-3-2-10(23)6-15(11)29-14/h1-6,14,17-24,26-28H,7-8H2/t14?,17-,18-,19-,20-,21-/m1/s1

InChIKey:
DYRDBDVHLCRXAE-GCDPEQLBSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O))))CCC=O)ccO6)cccc6))O))))))))))))[C@@H][C@@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2cccc(OC3CCCCO3)c2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.172

---

Chemical structure download