Summary

IMPPAT Phytochemical identifier: IMPHY001408

Phytochemical name: Balanophonin B

Synonymous chemical names:
4-ketopinoresinol

External chemical identifiers:
CID:44578390, ChEMBL:CHEMBL479035, ZINC:ZINC000040917946

---

Chemical structure information

SMILES:
COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1C(=O)O[C@@H]2c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1

InChIKey:
JOVBAVJQHJYOID-MDVLYUJXSA-N

DeepSMILES:
COcccccc6O))))[C@H]OC[C@H][C@@H]5C=O)O[C@@H]5cccccc6)OC)))O

Functional groups:
COC, COC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12

Scaffold Graph/Node level:
OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)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: Furofuranoid lignans

NP-Likeness score: 1.434

---

Chemical structure download