Dimethyl 2,4-bis[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]cyclobutane-1,3-dicarboxylate

Details

• Internal ID: 20759121-3be3-468e-bbfa-0105a115df52
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: dimethyl 2,4-bis[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]cyclobutane-1,3-dicarboxylate
• InChI: InChI=1S/C30H36O6/c1-17(2)7-9-19-15-21(11-13-23(19)31)25-27(29(33)35-5)26(28(25)30(34)36-6)22-12-14-24(32)20(16-22)10-8-18(3)4/h7-8,11-16,25-28,31-32H,9-10H2,1-6H3
• InChI Key: ZEKMWEBEWHWSQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₆
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25118886 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.57
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	-	0.6492	64.92%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9005	90.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	-	0.2578	25.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9740	97.40%
P-glycoprotein inhibitior	+	0.8651	86.51%
P-glycoprotein substrate	-	0.7759	77.59%
CYP3A4 substrate	-	0.5243	52.43%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	-	0.8687	86.87%
CYP2C9 inhibition	+	0.7340	73.40%
CYP2C19 inhibition	+	0.8006	80.06%
CYP2D6 inhibition	-	0.7549	75.49%
CYP1A2 inhibition	+	0.5878	58.78%
CYP2C8 inhibition	-	0.8288	82.88%
CYP inhibitory promiscuity	+	0.6625	66.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6493	64.93%
Carcinogenicity (trinary)	Non-required	0.6140	61.40%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.8483	84.83%
Skin irritation	-	0.8407	84.07%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8704	87.04%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8035	80.35%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7150	71.50%
Acute Oral Toxicity (c)	III	0.6342	63.42%
Estrogen receptor binding	+	0.8062	80.62%
Androgen receptor binding	+	0.7471	74.71%
Thyroid receptor binding	+	0.6596	65.96%
Glucocorticoid receptor binding	+	0.8186	81.86%
Aromatase binding	+	0.5715	57.15%
PPAR gamma	+	0.7357	73.57%
Honey bee toxicity	-	0.8545	85.45%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.61%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.42%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.67%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.25%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.96%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.18%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	83.06%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.06%	99.15%
CHEMBL4208	P20618	Proteasome component C5	80.71%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.40%	95.56%

Plants that contains it

• Cullen plicatum

Cross-Links

• PubChem: 101712306
• LOTUS: LTS0164642
• wikiData: Q105373375