Summary

IMPPAT Phytochemical identifier: IMPHY012746

Phytochemical name: Santin

Synonymous chemical names:
santin

External chemical identifiers:
CID:5281695, ChEMBL:CHEMBL161957, ChEBI:9024, SureChEMBL:SCHEMBL82415

---

Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC

InChI:
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3

InChIKey:
DWZAJFZEYZIHPO-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccO)ccc6c=O)c%10OC)))))O))OC

Functional groups:
c=O, cO, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.215

---

Chemical structure download