Summary

IMPPAT Phytochemical identifier: IMPHY004485

Phytochemical name: Moracetin

Synonymous chemical names:
moracetin

External chemical identifiers:
CID:5319886, ChEBI:136780, ZINC:ZINC000085530903

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1

InChIKey:
XXHSUYNZCSBPBG-GZIDCZEMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCC(COC3CCCCO3)O2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CCC3CCCCC3)C2)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: Flavonols

NP-Likeness score: 1.492

---

Chemical structure download