Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017952

Phytochemical name: Lanatin

Synonymous chemical names:
Lanatin

External chemical identifiers:
CID:CID_53398715

---

Chemical structure information

SMILES:
CC(=CCOc1cc2occc2c2c1ccc(=O)o2)C

InChI:
InChI=1S/C16H14O4/c1-10(2)5-7-18-13-9-14-12(6-8-19-14)16-11(13)3-4-15(17)20-16/h3-6,8-9H,7H2,1-2H3

InChIKey:
KRMAZPGDYXHYMX-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccoccc5cc9ccc=O)o6))))))))))))))))C

Functional groups:
CC=C(C)C, cOC, coc, c=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3occc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.488

---

Chemical structure download