Summary

IMPPAT Phytochemical identifier: IMPHY005093

Phytochemical name: (9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one

Synonymous chemical names:
collinusin

External chemical identifiers:
CID:167687

---

Chemical structure information

SMILES:
COc1cc2C[C@H]3COC(=O)C3=C(c2cc1OC)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3/t13-/m0/s1

InChIKey:
TYNZRPOBMSNIAX-ZDUSSCGKSA-N

DeepSMILES:
COcccC[C@H]COC=O)C5=Cc9cc%13OC)))))cccccc6)OCO5

Functional groups:
c1cOCO1, cC(c)=C1CCOC1=O, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2Cc3ccccc3C(c3ccc4c(c3)OCO4)=C12

Scaffold Graph/Node level:
OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21

Scaffold Graph level:
CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.914

---

Chemical structure download