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

Details

• Internal ID: 28ae1534-d90a-4201-84e2-338806bb39fb
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1,2-dimethyl-5-(12-phenyldodecyl)cyclohexa-3,5-diene-1,3-diol
• InChI: InChI=1S/C26H40O2/c1-22-25(27)20-24(21-26(22,2)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: MFFXUEKWZYHHBE-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: 8.10
• Atomic LogP (AlogP): 7.29
• 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	+	0.9739	97.39%
Caco-2	+	0.5517	55.17%
Blood Brain Barrier	+	0.6471	64.71%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7140	71.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7088	70.88%
BSEP inhibitior	+	0.8188	81.88%
P-glycoprotein inhibitior	+	0.6277	62.77%
P-glycoprotein substrate	+	0.5992	59.92%
CYP3A4 substrate	+	0.5818	58.18%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8360	83.60%
CYP3A4 inhibition	-	0.6879	68.79%
CYP2C9 inhibition	+	0.6384	63.84%
CYP2C19 inhibition	+	0.6449	64.49%
CYP2D6 inhibition	-	0.8380	83.80%
CYP1A2 inhibition	-	0.6497	64.97%
CYP2C8 inhibition	+	0.5446	54.46%
CYP inhibitory promiscuity	+	0.7736	77.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8039	80.39%
Carcinogenicity (trinary)	Non-required	0.5528	55.28%
Eye corrosion	-	0.9659	96.59%
Eye irritation	-	0.9351	93.51%
Skin irritation	-	0.7160	71.60%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8453	84.53%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	+	0.6265	62.65%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7620	76.20%
Acute Oral Toxicity (c)	III	0.7648	76.48%
Estrogen receptor binding	+	0.7100	71.00%
Androgen receptor binding	+	0.5657	56.57%
Thyroid receptor binding	+	0.6517	65.17%
Glucocorticoid receptor binding	-	0.5416	54.16%
Aromatase binding	-	0.5349	53.49%
PPAR gamma	+	0.6976	69.76%
Honey bee toxicity	-	0.9228	92.28%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6550	65.50%
Fish aquatic toxicity	+	0.9772	97.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.90%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.56%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.98%	94.62%
CHEMBL5805	Q9NR97	Toll-like receptor 8	91.81%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.07%	91.71%
CHEMBL1951	P21397	Monoamine oxidase A	84.89%	91.49%

Plants that contains it

• Gluta usitata

Cross-Links

• PubChem: 163194347
• LOTUS: LTS0107808
• wikiData: Q105162640