Summary

IMPPAT Phytochemical identifier: IMPHY005017

Phytochemical name: Aculeatin

Synonymous chemical names:
aculeatin

External chemical identifiers:
CID:5316354

---

Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2c(c1CC1OC1(C)C)OC

InChI:
InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-11(18-3)8-12-9(15(10)19-4)5-6-14(17)20-12/h5-6,8,13H,7H2,1-4H3

InChIKey:
DZSSBQWTSOMKDI-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10CCOC3C)C))))))OC

Functional groups:
CC1OC1(C)C, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc(CC3CO3)ccc2o1

Scaffold Graph/Node level:
OC1CCC2CC(CC3CO3)CCC2O1

Scaffold Graph level:
CC1CCC2CC(CC3CC3)CCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.821

---

Chemical structure download