Summary

IMPPAT Phytochemical identifier: IMPHY003137

Phytochemical name: Paulownin

Synonymous chemical names:
paulownin

External chemical identifiers:
CID:3084131, ChEMBL:CHEMBL479911, ZINC:ZINC000005037439, SureChEMBL:SCHEMBL662427, MolPort-001-741-609

---

Chemical structure information

SMILES:
O[C@]12CO[C@@H]([C@H]1CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1

InChIKey:
CAQZFLPWHBKTTR-WNISUXOKSA-N

DeepSMILES:
O[C@]CO[C@@H][C@H]5CO[C@@H]8cccccc6)OCO5))))))))))))cccccc6)OCO5

Functional groups:
CO, COC, c1cOCO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2

Scaffold Graph/Node level:
C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1

Scaffold Graph level:
C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1

---

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: 1.482

---

Chemical structure download