Summary

IMPPAT Phytochemical identifier: IMPHY003339

Phytochemical name: Lettucenin A

Synonymous chemical names:
13-oxo-1(10),4(15),5,7(11),8-guaiapentaen-12,6-olide, lettucenin a

External chemical identifiers:
CID:178999, ChEBI:174240

---

Chemical structure information

SMILES:
O=Cc1c(=O)oc2-c1ccc(c1c2C(=C)CC1)C

InChI:
InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3

InChIKey:
PATCUDSVUMFCMB-UHFFFAOYSA-N

DeepSMILES:
O=Ccc=O)oc-c5ccccc7C=C)CC5)))))C

Functional groups:
c=O, cC(=C)C, cC=O, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCc2cccc3cc(=O)oc-3c21

Scaffold Graph/Node level:
CC1CCC2CCCC3CC(O)OC3C12

Scaffold Graph level:
CC1CC2CCCC3CCC(C)C3C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Cycloheptafurans

NP-Likeness score: 1.018

---

Chemical structure download