(6R,7S,7aR,7bR)-6,7-dihydroxy-3,5,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one

Details

• Internal ID: ceac36e4-4ac1-4ba8-bd8c-766d9949e06f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (6R,7S,7aR,7bR)-6,7-dihydroxy-3,5,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H20O3/c1-7-9-5-6-14(9,3)11-10(12(7)16)8(2)15(4,18)13(11)17/h11,13,17-18H,5-6H2,1-4H3/t11-,13+,14+,15-/m1/s1
• InChI Key: BWGADGZRBDOONA-UQOMUDLDSA-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): 57.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7636	76.36%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6299	62.99%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8862	88.62%
P-glycoprotein inhibitior	-	0.8955	89.55%
P-glycoprotein substrate	-	0.9498	94.98%
CYP3A4 substrate	+	0.5544	55.44%
CYP2C9 substrate	-	0.7778	77.78%
CYP2D6 substrate	-	0.8636	86.36%
CYP3A4 inhibition	-	0.8237	82.37%
CYP2C9 inhibition	-	0.7311	73.11%
CYP2C19 inhibition	-	0.8001	80.01%
CYP2D6 inhibition	-	0.8574	85.74%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9386	93.86%
CYP inhibitory promiscuity	-	0.7438	74.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4557	45.57%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.6062	60.62%
Skin irritation	+	0.6457	64.57%
Skin corrosion	-	0.8810	88.10%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6566	65.66%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6287	62.87%
skin sensitisation	-	0.5492	54.92%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6491	64.91%
Acute Oral Toxicity (c)	III	0.6238	62.38%
Estrogen receptor binding	-	0.5713	57.13%
Androgen receptor binding	+	0.5532	55.32%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4835	48.35%
Aromatase binding	-	0.6879	68.79%
PPAR gamma	-	0.6102	61.02%
Honey bee toxicity	-	0.8350	83.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.37%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.54%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.48%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.95%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	81.93%	90.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.55%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.90%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10562517
• LOTUS: LTS0097607
• wikiData: Q104947219