Summary

IMPPAT Phytochemical identifier: IMPHY000146

Phytochemical name: Cedrusin

Synonymous chemical names:
cedrusin

External chemical identifiers:
CID:11210164, ChEMBL:CHEMBL3358859, ZINC:ZINC000005999127, MolPort-001-741-300

---

Chemical structure information

SMILES:
OCCCc1cc2c(c(c1)O)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1

InChIKey:
PKORXOLYTWDULG-KBXCAEBGSA-N

DeepSMILES:
OCCCcccccc6)O))O[C@@H][C@H]5CO)))cccccc6)OC)))O

Functional groups:
CO, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.882

---

Chemical structure download