6H,9H-Benzo(e)furo(2,3,4-cd)isobenzofuran-6-one, 2,4,4a,5,7,8,10a,10b-octahydro-5,5-dimethyl-, (4aR,8aR,10aR,10bS)-

Details

• Internal ID: 2babf976-cbda-4e4f-9244-e81900768508
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one
• InChI: InChI=1S/C15H20O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10,12-13H,4-8H2,1-2H3/t10-,12+,13+,15+/m0/s1
• InChI Key: WLRHPKXUDFBEPM-XTWPYSKKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 124894-87-7
• 6H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-6-one, 2,4,4a,5,7,8,10a,10b-octahydro-5,5-dimethyl-, (4aR,8aR,10aR,10bS)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8439	84.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8454	84.54%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9717	97.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8052	80.52%
P-glycoprotein inhibitior	-	0.9090	90.90%
P-glycoprotein substrate	-	0.8678	86.78%
CYP3A4 substrate	+	0.5480	54.80%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8111	81.11%
CYP3A4 inhibition	-	0.8635	86.35%
CYP2C9 inhibition	-	0.9245	92.45%
CYP2C19 inhibition	-	0.7444	74.44%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	-	0.7729	77.29%
CYP2C8 inhibition	-	0.7631	76.31%
CYP inhibitory promiscuity	-	0.8327	83.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4971	49.71%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.8065	80.65%
Skin irritation	-	0.7261	72.61%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	+	0.6077	60.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.4694	46.94%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6846	68.46%
skin sensitisation	-	0.6309	63.09%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6690	66.90%
Acute Oral Toxicity (c)	III	0.6160	61.60%
Estrogen receptor binding	-	0.6238	62.38%
Androgen receptor binding	+	0.5583	55.83%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7476	74.76%
Aromatase binding	-	0.7486	74.86%
PPAR gamma	+	0.5665	56.65%
Honey bee toxicity	-	0.7728	77.28%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9859	98.59%

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	93.01%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.77%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.93%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.76%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.41%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.35%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.02%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.24%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.78%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.28%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.24%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.67%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162960928
• LOTUS: LTS0050480
• wikiData: Q105308171