Summary

IMPPAT Phytochemical identifier: IMPHY010378

Phytochemical name: Chrysin 7-rutinoside

Synonymous chemical names:
chrysin 7-rutinoside, chrysin-7-rutinoside

External chemical identifiers:
CID:44257629, SureChEMBL:SCHEMBL7198678

---

Chemical structure information

SMILES:
OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1

InChI:
InChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-18-21(31)23(33)25(35)27(40-18)38-13-7-14(28)19-15(29)9-16(39-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-28,30-35H,10H2,1H3/t11?,18?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1

InChIKey:
QNFMEZGAYVOUCH-KSEFBQTESA-N

DeepSMILES:
OC[C@@H]OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))OcccO)ccc6)occc6=O)))cccccc6

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=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12

---

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: Flavones

NP-Likeness score: 1.757

---

Chemical structure download