2-[5-(2,2-Dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]benzene-1,4-diol

Details

• Internal ID: 4eb84d4c-9acd-4bc4-a963-37e1b36dda59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]benzene-1,4-diol
• InChI: InChI=1S/C21H30O2/c1-15(7-9-17-14-18(22)10-12-20(17)23)8-11-19-16(2)6-5-13-21(19,3)4/h7,10,12,14,19,22-23H,2,5-6,8-9,11,13H2,1,3-4H3
• InChI Key: JJJNVPBHJYTLFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	-	0.5137	51.37%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8057	80.57%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8133	81.33%
OATP1B3 inhibitior	+	0.8312	83.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7717	77.17%
P-glycoprotein inhibitior	-	0.6846	68.46%
P-glycoprotein substrate	-	0.6994	69.94%
CYP3A4 substrate	+	0.5483	54.83%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	+	0.3461	34.61%
CYP3A4 inhibition	+	0.5531	55.31%
CYP2C9 inhibition	+	0.5635	56.35%
CYP2C19 inhibition	+	0.7901	79.01%
CYP2D6 inhibition	-	0.8255	82.55%
CYP1A2 inhibition	+	0.5495	54.95%
CYP2C8 inhibition	+	0.6785	67.85%
CYP inhibitory promiscuity	+	0.8006	80.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7239	72.39%
Carcinogenicity (trinary)	Non-required	0.6952	69.52%
Eye corrosion	-	0.9752	97.52%
Eye irritation	-	0.8719	87.19%
Skin irritation	-	0.7473	74.73%
Skin corrosion	-	0.9178	91.78%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7835	78.35%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.5762	57.62%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8479	84.79%
Acute Oral Toxicity (c)	III	0.7112	71.12%
Estrogen receptor binding	+	0.6305	63.05%
Androgen receptor binding	+	0.7554	75.54%
Thyroid receptor binding	+	0.7697	76.97%
Glucocorticoid receptor binding	+	0.6327	63.27%
Aromatase binding	+	0.6564	65.64%
PPAR gamma	+	0.8292	82.92%
Honey bee toxicity	-	0.8605	86.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
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	99.55%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.43%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	96.83%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.64%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.87%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.31%	93.10%
CHEMBL233	P35372	Mu opioid receptor	84.08%	97.93%
CHEMBL3401	O75469	Pregnane X receptor	83.61%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.20%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.91%	93.40%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.22%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75995904
• LOTUS: LTS0015027
• wikiData: Q105129687