3-Hydroxy-2-[3-(2-hydroxy-3,5,5-trimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one

Details

• Internal ID: 96b18867-5d89-4a92-846a-11063e317229
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 3-hydroxy-2-[3-(2-hydroxy-3,5,5-trimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
• InChI: InChI=1S/C36H36O6/c1-19-17-35(3,4)33(41)27(29(19)37)31(39)25-23(21-13-9-7-10-14-21)26(24(25)22-15-11-8-12-16-22)32(40)28-30(38)20(2)18-36(5,6)34(28)42/h7-18,23-26,37-38H,1-6H3
• InChI Key: RWUCIZRRGMDCIH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₆
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.25118886 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.67
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	-	0.7883	78.83%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9107	91.07%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8604	86.04%
OATP1B3 inhibitior	+	0.8854	88.54%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9303	93.03%
P-glycoprotein inhibitior	+	0.6337	63.37%
P-glycoprotein substrate	-	0.8713	87.13%
CYP3A4 substrate	-	0.5095	50.95%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.8343	83.43%
CYP2C9 inhibition	+	0.6929	69.29%
CYP2C19 inhibition	+	0.6542	65.42%
CYP2D6 inhibition	-	0.9064	90.64%
CYP1A2 inhibition	-	0.7272	72.72%
CYP2C8 inhibition	+	0.4638	46.38%
CYP inhibitory promiscuity	+	0.5457	54.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6239	62.39%
Carcinogenicity (trinary)	Non-required	0.4643	46.43%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.7463	74.63%
Skin irritation	-	0.7934	79.34%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7243	72.43%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5681	56.81%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7515	75.15%
Acute Oral Toxicity (c)	III	0.6477	64.77%
Estrogen receptor binding	+	0.7394	73.94%
Androgen receptor binding	+	0.7177	71.77%
Thyroid receptor binding	+	0.6124	61.24%
Glucocorticoid receptor binding	+	0.6656	66.56%
Aromatase binding	-	0.5257	52.57%
PPAR gamma	+	0.6932	69.32%
Honey bee toxicity	-	0.9530	95.30%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9967	99.67%

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	94.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.54%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.77%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.78%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.72%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.32%	90.17%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	84.99%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14524437
• LOTUS: LTS0262692
• wikiData: Q105246755