Ketodihydrogendunin

Details

• Internal ID: 9c0dc99a-f7ce-4691-8225-9ec48b4dafd9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,15,19-trione
• InChI: InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h8,11,13,15-16,19-20H,6-7,9-10,12H2,1-5H3
• InChI Key: HUKMOJLAHVSCJE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₆
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.21988874 g/mol
• Topological Polar Surface Area (TPSA): 86.10 Ų
• XlogP: 3.10

Synonyms

• 10584-64-2
• 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,15,19-trione
• 16,17-Seco-24-nor-5.alpha.,13.alpha.,14.beta.,17.alpha.-chola-20,22-dien-16-oic acid, 14,15.beta.:21,23-diepoxy-17-hydroxy-4,4,8-trimethyl-3,7-dioxo-, .delta.-lactone
• D-Homo-24-nor-17-oxachola-20,22-diene-3,7,16-trione, 14,15:21,23-diepoxy-4,4,8-trimethyl-, (5.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)-
• Oxireno[c]phenanthro[1,2-d]pyran-3,5,8(3aH,4bH,6H)-one, 1-(3-furanyl)decahydro-4b,7,7,10a,12a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,10aS,10bR,12aS)-
• 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo(9.8.0.02,4.02,8.012,17)nonadecane-5,15,19-trione
• Oxireno(c)phenanthro(1,2-d)pyran-3,5,8(3aH,4bH,6H)-one, 1-(3-furanyl)decahydro-4b,7,7,10a,12a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,10aS,10bR,12aS)-
• RefChem:151143
• 16,17-Seco-24-nor-5alpha,13alpha,14beta,17alpha-chola-20,22-dien-16-oic acid, 14,15beta:21,23-diepoxy-17-hydroxy-4,4,8-trimethyl-3,7-dioxo-, delta-lactone
• D-Homo-24-nor-17-oxachola-20,22-diene-3,7,16-trione, 14,15:21,23-diepoxy-4,4,8-trimethyl-, (5alpha,13alpha,14beta,15beta,17aalpha)-
• HUKMOJLAHVSCJE-UHFFFAOYSA-N
• NSC309911
• Ekeberin C1
• DTXSID70316988
• NSC-309911
• 1-(3-Furyl)-4b,7,7,10a,12a-pentamethyldecahydronaphtho[2,1-f]oxireno[2,3-d]isochromene-3,5,8(3ah,4bh,6H)-trione #
• 10-(Furan-3-yl)-4,4,6a,10a,12b-pentamethyldecahydrooxireno[c]phenanthro[1,2-d]pyran-3,6,8(2H,4H,7aH)-trione
• 16,13.alpha.,14.beta.,17.alpha.-chola-20,22-dien-16-oic acid, 14,15.beta.:21,23-diepoxy-17-hydroxy-4,4,8-trimethyl-3,7-dioxo-, .delta.-lactone
• D-Homo-24-nor-17-oxachola-20,7,16-trione, 14,15:21,23-diepoxy-4,4,8-trimethyl-, (5.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.03%	96.09%
CHEMBL301	P24941	Cyclin-dependent kinase 2	89.10%	91.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.75%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.77%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.67%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.02%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	84.67%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.25%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.69%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.82%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%

Plants that contains it

• Bergia capensis

Cross-Links

• PubChem: 328941
• LOTUS: LTS0200580
• wikiData: Q82071254