2-(1,5-Dimethyl-4-hexenyl)-5-methylbenzene-1,4-diol

Details

• Internal ID: 69615d6a-d287-4c57-9a6f-1c1c4155d6a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-5-(6-methylhept-5-en-2-yl)benzene-1,4-diol
• SMILES (Canonical): CC1=CC(=C(C=C1O)C(C)CCC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C=C1O)C(C)CCC=C(C)C)O
• InChI: InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8-9,11,16-17H,5,7H2,1-4H3
• InChI Key: JDVXIPAYEGESKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.9186	91.86%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6902	69.02%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7860	78.60%
P-glycoprotein inhibitior	-	0.9736	97.36%
P-glycoprotein substrate	-	0.9118	91.18%
CYP3A4 substrate	-	0.6244	62.44%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	+	0.3780	37.80%
CYP3A4 inhibition	-	0.5265	52.65%
CYP2C9 inhibition	+	0.6166	61.66%
CYP2C19 inhibition	+	0.6896	68.96%
CYP2D6 inhibition	-	0.6025	60.25%
CYP1A2 inhibition	+	0.8683	86.83%
CYP2C8 inhibition	-	0.9690	96.90%
CYP inhibitory promiscuity	+	0.8645	86.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6839	68.39%
Carcinogenicity (trinary)	Non-required	0.6639	66.39%
Eye corrosion	-	0.9066	90.66%
Eye irritation	+	0.7361	73.61%
Skin irritation	+	0.5100	51.00%
Skin corrosion	-	0.5653	56.53%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6497	64.97%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.8564	85.64%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6271	62.71%
Acute Oral Toxicity (c)	III	0.7477	74.77%
Estrogen receptor binding	-	0.7443	74.43%
Androgen receptor binding	-	0.7809	78.09%
Thyroid receptor binding	+	0.6074	60.74%
Glucocorticoid receptor binding	-	0.4895	48.95%
Aromatase binding	-	0.7676	76.76%
PPAR gamma	-	0.6357	63.57%
Honey bee toxicity	-	0.9431	94.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9903	99.03%

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	95.24%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.70%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.75%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.60%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.40%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.25%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.17%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.52%	93.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.41%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	80.20%	94.75%

Plants that contains it

• Wyethia helenioides

Cross-Links

• PubChem: 11096540
• LOTUS: LTS0124167
• wikiData: Q105125807