Summary

IMPPAT Phytochemical identifier: IMPHY009466

Phytochemical name: Protosappanin A

Synonymous chemical names:
protosappanin a

External chemical identifiers:
CID:128001, ChEMBL:CHEMBL447427, ChEBI:69202, SureChEMBL:SCHEMBL168054, MolPort-044-726-779

---

Chemical structure information

SMILES:
O=C1COc2cc(O)ccc2-c2c(C1)cc(O)c(c2)O

InChI:
InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2

InChIKey:
MUKYVRVYBBYJSI-UHFFFAOYSA-N

DeepSMILES:
O=CCOcccO)ccc6-ccC%12)ccO)cc6)O

Functional groups:
CC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COc2ccccc2-c2ccccc2C1

Scaffold Graph/Node level:
OC1COC2CCCCC2C2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.473

---

Chemical structure download