Summary

IMPPAT Phytochemical identifier: IMPHY007781

Phytochemical name: Cerberalignan K

Synonymous chemical names:
cerberalignan k

External chemical identifiers:
CID:101831582

---

Chemical structure information

SMILES:
OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)c1cc(cc(c1O)OC)[C@@]1(O)COC([C@H]1CO)c1ccc(c(c1)OC)O)O)O

InChI:
InChI=1S/C39H44O13/c1-48-31-9-19(5-6-29(31)43)38-28(17-42)39(47,18-52-38)23-12-26(37(46)34(13-23)51-4)25-8-21(11-33(50-3)36(25)45)35-24-14-30(44)32(49-2)10-20(24)7-22(15-40)27(35)16-41/h5-6,8-14,22,27-28,35,38,40-47H,7,15-18H2,1-4H3/t22-,27-,28+,35-,38?,39-/m0/s1

InChIKey:
RFUUQKXDVDMMSX-RZSVOACUSA-N

DeepSMILES:
OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccOC))ccc6)cccccc6O))OC))))[C@@]O)COC[C@H]5CO)))cccccc6)OC)))O)))))))))))))O))))))))O

Functional groups:
CO, COC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC(c3cccc(-c4cccc(C5CCCc6ccccc65)c4)c3)CO2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)CO2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

ClassyFire Subclass: 9,9p-dihydroxyaryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans, Neolignans

NP-Likeness score: 1.446

---

Chemical structure download