Summary

IMPPAT Phytochemical identifier: IMPHY010659

Phytochemical name: Arborone

Synonymous chemical names:
arborone

Chemical structure information

SMILES:
OC[C@@H]1[C@H](CO[C@@H]1c1cc(OC)c(c(c1)OC)OC)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3/t15-,16+,22-/m1/s1

InChIKey:
OSSWRYDRMYTQHI-ZMPRRUGASA-N

DeepSMILES:
OC[C@@H][C@H]CO[C@@H]5cccOC))ccc6)OC)))OC)))))))))C=O)cccOC))ccc6)OC)))OC

Functional groups:
CO, COC, cC(C)=O, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1COC(c2ccccc2)C1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1COC(C2CCCCC2)C1

Scaffold Graph level:
CC(C1CCCCC1)C1CCC(C2CCCCC2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans, Neolignans

NP-Likeness score: 1.005

---

Chemical structure download