5-[2-[2,5-Dimethyl-5-[2-(4-methylphenyl)ethenyl]oxolan-2-yl]ethenyl]-2-methylcyclohex-5-ene-1,2,4-triol

Details

• Internal ID: 74b95a62-753a-476e-a03b-de51b3437f98
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 5-[2-[2,5-dimethyl-5-[2-(4-methylphenyl)ethenyl]oxolan-2-yl]ethenyl]-2-methylcyclohex-5-ene-1,2,4-triol
• InChI: InChI=1S/C24H32O4/c1-17-5-7-18(8-6-17)9-11-22(2)13-14-23(3,28-22)12-10-19-15-21(26)24(4,27)16-20(19)25/h5-12,15,20-21,25-27H,13-14,16H2,1-4H3
• InChI Key: HNOZTTDBTGBFNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₄
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.23005950 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9511	95.11%
Caco-2	-	0.7052	70.52%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5019	50.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9406	94.06%
P-glycoprotein inhibitior	-	0.5648	56.48%
P-glycoprotein substrate	-	0.8385	83.85%
CYP3A4 substrate	+	0.5751	57.51%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.7453	74.53%
CYP3A4 inhibition	-	0.6901	69.01%
CYP2C9 inhibition	-	0.7854	78.54%
CYP2C19 inhibition	-	0.7938	79.38%
CYP2D6 inhibition	-	0.9113	91.13%
CYP1A2 inhibition	-	0.7360	73.60%
CYP2C8 inhibition	-	0.7265	72.65%
CYP inhibitory promiscuity	-	0.6773	67.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5006	50.06%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9520	95.20%
Skin irritation	-	0.6006	60.06%
Skin corrosion	-	0.8913	89.13%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8697	86.97%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5130	51.30%
skin sensitisation	-	0.7052	70.52%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5746	57.46%
Acute Oral Toxicity (c)	III	0.4727	47.27%
Estrogen receptor binding	+	0.8564	85.64%
Androgen receptor binding	-	0.5101	51.01%
Thyroid receptor binding	+	0.7852	78.52%
Glucocorticoid receptor binding	+	0.6700	67.00%
Aromatase binding	+	0.7999	79.99%
PPAR gamma	+	0.7381	73.81%
Honey bee toxicity	-	0.8783	87.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9219	92.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.60%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	96.60%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.33%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.76%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.94%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.25%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.88%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.91%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.91%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064791
• LOTUS: LTS0004423
• wikiData: Q104168034