Summary

IMPPAT Phytochemical identifier: IMPHY003442

Phytochemical name: 5-O-Methylleridol

Synonymous chemical names:
5-o-methylleridol

External chemical identifiers:
CID:42607881

---

Chemical structure information

SMILES:
OCc1c(OC)c(C)c2c(c1OC)C(=O)CC(O2)c1ccccc1

InChI:
InChI=1S/C19H20O5/c1-11-17(22-2)13(10-20)19(23-3)16-14(21)9-15(24-18(11)16)12-7-5-4-6-8-12/h4-8,15,20H,9-10H2,1-3H3

InChIKey:
ZHZVKKUTTLMHKX-UHFFFAOYSA-N

DeepSMILES:
OCccOC))cC)ccc6OC)))C=O)CCO6)cccccc6

Functional groups:
CO, cC(C)=O, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

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: Flavanones

NP-Likeness score: 1.37

---

Chemical structure download