1,2-Dimethyl-4-(12-phenyldodecyl)cyclohexa-3,5-diene-1,2-diol

Details

• Internal ID: 3212a389-a326-476d-aaef-4e6fa0add7da
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1,2-dimethyl-4-(12-phenyldodecyl)cyclohexa-3,5-diene-1,2-diol
• InChI: InChI=1S/C26H40O2/c1-25(27)21-20-24(22-26(25,2)28)19-13-10-8-6-4-3-5-7-9-12-16-23-17-14-11-15-18-23/h11,14-15,17-18,20-22,27-28H,3-10,12-13,16,19H2,1-2H3
• InChI Key: LAVHLRPYJVTSGI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₂
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.302830514 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9763	97.63%
Caco-2	+	0.5126	51.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8148	81.48%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8016	80.16%
P-glycoprotein inhibitior	+	0.6092	60.92%
P-glycoprotein substrate	+	0.5293	52.93%
CYP3A4 substrate	+	0.5413	54.13%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7409	74.09%
CYP3A4 inhibition	-	0.7064	70.64%
CYP2C9 inhibition	-	0.5184	51.84%
CYP2C19 inhibition	+	0.5193	51.93%
CYP2D6 inhibition	-	0.8186	81.86%
CYP1A2 inhibition	-	0.7473	74.73%
CYP2C8 inhibition	-	0.5959	59.59%
CYP inhibitory promiscuity	+	0.5736	57.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5238	52.38%
Eye corrosion	-	0.9728	97.28%
Eye irritation	-	0.8247	82.47%
Skin irritation	-	0.7221	72.21%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7491	74.91%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.6703	67.03%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6974	69.74%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6070	60.70%
Acute Oral Toxicity (c)	III	0.7877	78.77%
Estrogen receptor binding	+	0.8063	80.63%
Androgen receptor binding	+	0.5337	53.37%
Thyroid receptor binding	+	0.7102	71.02%
Glucocorticoid receptor binding	-	0.5306	53.06%
Aromatase binding	+	0.5760	57.60%
PPAR gamma	+	0.6949	69.49%
Honey bee toxicity	-	0.9642	96.42%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9814	98.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.97%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.72%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.16%	94.62%
CHEMBL1914	P06276	Butyrylcholinesterase	91.32%	95.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	90.36%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.27%	93.99%
CHEMBL240	Q12809	HERG	82.04%	89.76%

Plants that contains it

• Gluta usitata

Cross-Links

• PubChem: 163192313
• LOTUS: LTS0020988
• wikiData: Q105148996