4,5-Dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

Details

• Internal ID: 18ab70b4-5486-4ed1-b881-1d8c69f86d41
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
• InChI: InChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)9-8-10(17)20-16(9,4)13(19)11(18)12(14)15/h9,11-13,18-19H,5-8H2,1-4H3
• InChI Key: SRKDUNRNENAEJS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 4
• 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	+	0.9355	93.55%
Caco-2	+	0.6983	69.83%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7074	70.74%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8003	80.03%
P-glycoprotein inhibitior	-	0.8404	84.04%
P-glycoprotein substrate	-	0.9276	92.76%
CYP3A4 substrate	+	0.5703	57.03%
CYP2C9 substrate	-	0.8141	81.41%
CYP2D6 substrate	-	0.8317	83.17%
CYP3A4 inhibition	-	0.8420	84.20%
CYP2C9 inhibition	-	0.8883	88.83%
CYP2C19 inhibition	-	0.7993	79.93%
CYP2D6 inhibition	-	0.9609	96.09%
CYP1A2 inhibition	-	0.6517	65.17%
CYP2C8 inhibition	-	0.9170	91.70%
CYP inhibitory promiscuity	-	0.9673	96.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6011	60.11%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8780	87.80%
Skin irritation	+	0.5339	53.39%
Skin corrosion	-	0.8572	85.72%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7989	79.89%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8373	83.73%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5022	50.22%
Estrogen receptor binding	+	0.6664	66.64%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5291	52.91%
Glucocorticoid receptor binding	+	0.6115	61.15%
Aromatase binding	-	0.5524	55.24%
PPAR gamma	-	0.5755	57.55%
Honey bee toxicity	-	0.8691	86.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9783	97.83%

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	95.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.09%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.90%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.74%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.70%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.70%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.65%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.79%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.17%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 123761722
• LOTUS: LTS0195772
• wikiData: Q77514715