(Z)-5-(hydroxymethyl)-2-(6'-methylhept-2'-en-2'-yl)phenol

Details

• Internal ID: 54ebeb8e-c637-441a-b531-6eb0aee80a44
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(hydroxymethyl)-2-[(Z)-6-methylhept-2-en-2-yl]phenol
• SMILES (Canonical): CC(C)CCC=C(C)C1=C(C=C(C=C1)CO)O
• SMILES (Isomeric): CC(C)CC/C=C(/C)\C1=C(C=C(C=C1)CO)O
• InChI: InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h6-9,11,16-17H,4-5,10H2,1-3H3/b12-6-
• InChI Key: NWPUHDAIOGMKFI-SDQBBNPISA-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: 4.10
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• (Z)-5-(hydroxymethyl)-2-(6'-methylhept-2'-en-2'-yl)phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.9394	93.94%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7409	74.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	+	0.9007	90.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8451	84.51%
P-glycoprotein inhibitior	-	0.9619	96.19%
P-glycoprotein substrate	-	0.7619	76.19%
CYP3A4 substrate	-	0.6234	62.34%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.7106	71.06%
CYP3A4 inhibition	+	0.5502	55.02%
CYP2C9 inhibition	-	0.5404	54.04%
CYP2C19 inhibition	+	0.6322	63.22%
CYP2D6 inhibition	-	0.6793	67.93%
CYP1A2 inhibition	+	0.9108	91.08%
CYP2C8 inhibition	-	0.9178	91.78%
CYP inhibitory promiscuity	+	0.7496	74.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7228	72.28%
Carcinogenicity (trinary)	Non-required	0.6910	69.10%
Eye corrosion	-	0.9450	94.50%
Eye irritation	+	0.5892	58.92%
Skin irritation	-	0.6021	60.21%
Skin corrosion	-	0.8028	80.28%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6805	68.05%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.7501	75.01%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7600	76.00%
Acute Oral Toxicity (c)	III	0.7366	73.66%
Estrogen receptor binding	-	0.5678	56.78%
Androgen receptor binding	-	0.4929	49.29%
Thyroid receptor binding	+	0.5187	51.87%
Glucocorticoid receptor binding	-	0.6187	61.87%
Aromatase binding	+	0.6114	61.14%
PPAR gamma	+	0.6661	66.61%
Honey bee toxicity	-	0.9144	91.44%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9761	97.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.82%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.83%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.98%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.31%	90.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.54%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.36%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.25%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.70%	95.50%

Plants that contains it

• Pinus strobus

Cross-Links

• PubChem: 68153029
• LOTUS: LTS0026950
• wikiData: Q77373834