Summary

IMPPAT Phytochemical identifier: IMPHY013368

Phytochemical name: Prunin 3'',6''-di-p-coumarate

Synonymous chemical names:
prunin-3��,6��-di-p-coumarate

External chemical identifiers:
CID:42607911

---

Chemical structure information

SMILES:
O=C(OCC1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2/b15-5+,16-6+/t30?,32?,36-,37?,38+,39-/m1/s1

InChIKey:
YHSNRKOEKHUGSK-VFHDUFKDSA-N

DeepSMILES:
O=COCCO[C@@H]OcccO)ccc6)OCCC6=O)))cccccc6))O)))))))))))))C[C@H][C@@H]6O))OC=O)/C=C/cccccc6))O))))))))))O)))))))/C=C/cccccc6))O

Functional groups:
CO, c/C=C/C(=O)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CC(OC(=O)C=Cc2ccccc2)CC(Oc2ccc3c(c2)OC(c2ccccc2)CC3=O)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CC(OC(O)CCC2CCCCC2)CC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CC(CC(C)CCC2CCCCC2)CC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.486

---

Chemical structure download