Summary

IMPPAT Phytochemical identifier: IMPHY006073

Phytochemical name: Diasesartemin-(+)

Synonymous chemical names:
diasesartemin

External chemical identifiers:
CID:73118, ChEMBL:CHEMBL453301, ZINC:ZINC000005663092

---

Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1cc(OC)c2c(c1)OCO2

InChI:
InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20-,21-/m0/s1

InChIKey:
DHWUVPPRBIJJKS-PBFVBANWSA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@@H]OC[C@H][C@@H]5CO[C@H]5cccOC))ccc6)OCO5

Functional groups:
COC, c1cOCO1, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 0.926

---

Chemical structure download