4-[1-[3-Hexanoyl-2,4,6-trihydroxy-5-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

Details

• Internal ID: 744b538c-7151-4b54-9372-9a5dc30cfd05
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-[1-[3-hexanoyl-2,4,6-trihydroxy-5-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
• InChI: InChI=1S/C41H58O10/c1-14-15-16-17-22(42)26-29(43)24(21(18-19(2)3)25-32(46)38(6,7)36(50)39(8,9)33(25)47)30(44)27(31(26)45)23(20(4)5)28-34(48)40(10,11)37(51)41(12,13)35(28)49/h19-21,23,43-46,48H,14-18H2,1-13H3
• InChI Key: BHCDLVJZEUNTHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₈O₁₀
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.40299804 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 8.47
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.8053	80.53%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8526	85.26%
OATP2B1 inhibitior	-	0.7132	71.32%
OATP1B1 inhibitior	+	0.7509	75.09%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7419	74.19%
P-glycoprotein inhibitior	+	0.7141	71.41%
P-glycoprotein substrate	+	0.5261	52.61%
CYP3A4 substrate	+	0.5884	58.84%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	+	0.7225	72.25%
CYP2C9 inhibition	+	0.6293	62.93%
CYP2C19 inhibition	+	0.6362	63.62%
CYP2D6 inhibition	-	0.7745	77.45%
CYP1A2 inhibition	+	0.5743	57.43%
CYP2C8 inhibition	-	0.5823	58.23%
CYP inhibitory promiscuity	+	0.7261	72.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8034	80.34%
Carcinogenicity (trinary)	Non-required	0.6988	69.88%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8617	86.17%
Skin irritation	-	0.6626	66.26%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4908	49.08%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6910	69.10%
skin sensitisation	-	0.5955	59.55%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.7003	70.03%
Acute Oral Toxicity (c)	III	0.6250	62.50%
Estrogen receptor binding	+	0.7192	71.92%
Androgen receptor binding	+	0.7048	70.48%
Thyroid receptor binding	+	0.5877	58.77%
Glucocorticoid receptor binding	+	0.7413	74.13%
Aromatase binding	+	0.7197	71.97%
PPAR gamma	+	0.7136	71.36%
Honey bee toxicity	-	0.9501	95.01%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5305	53.05%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5658	O14684	Prostaglandin E synthase	300 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	96.07%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.36%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.37%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.36%	96.09%
CHEMBL268	P43235	Cathepsin K	92.48%	96.85%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.14%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.11%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.82%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.44%	96.47%
CHEMBL1907	P15144	Aminopeptidase N	88.70%	93.31%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.76%	85.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.74%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	84.10%	83.82%
CHEMBL299	P17252	Protein kinase C alpha	83.21%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.14%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.85%	99.23%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.38%	94.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.16%	96.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.61%	97.50%

Plants that contains it

• Corymbia scabrida

Cross-Links

• PubChem: 74423091
• LOTUS: LTS0242271
• wikiData: Q104935865