[(13~{R},17~{R})-8-methoxy-15,15-dimethyl-6,16-dioxo-4-phenyl-3,11,14-trioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(10),2(7),4,8-tetraen-17-yl] acetate

CNP0138772.2 · C25H22O8 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	[(13~{R},17~{R})-8-methoxy-15,15-dimethyl-6,16-dioxo-4-phenyl-3,11,14-trioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(10),2(7),4,8-tetraen-17-yl] acetate
COCONUT ID	CNP0138772.2
InChIKey	WIYBTPVLDULURO-CLOONOSVSA-N
InChI	InChI=1S/C25H22O8/c1-13(26)32-25-19(33-24(2,3)23(25)28)12-30-18-11-17(29-4)20-15(27)10-16(31-22(20)21(18)25)14-8-6-5-7-9-14/h5-11,19H,12H2,1-4H3/t19-,25+/m1/s1
SMILES	COC1=CC2=C(C3=C1C(=O)C=C(C1=CC=CC=C1)O3)[C@]1(OC(C)=O)C(=O)C(C)(C)O[C@@H]1CO2

Properties

Molecular Formula	C25H22O8
Molecular Weight	450.44
Exact Mass	450.13147
Log P (ALogP)	3.37
TPSA	101.27
H-Bond Donors / Acceptors	0 / 8
Rotatable Bonds	3
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.56
NP-likeness	1.43

Classification

NP Pathway	Shikimates and Phenylpropanoids
NP Superclass	Flavonoids
NP Class	Flavones
Chemical Superclass	Phenylpropanoids and polyketides
Chemical Class	Flavonoids
Chemical Subclass	Pyranoflavonoids

Reported in GR-MAPs Plants

Tephrosia purpurea	as “Tephrosia purpurea” in COCONUT

References (1)

10.1016/j.phytol.2014.09.002

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound