7-Dehydroxyzinniol

Details

• Internal ID: 83ad048a-23ae-47b5-ac5d-471b9179f7ed
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: [2-methoxy-3,6-dimethyl-4-(3-methylbut-2-enoxy)phenyl]methanol
• InChI: InChI=1S/C15H22O3/c1-10(2)6-7-18-14-8-11(3)13(9-16)15(17-5)12(14)4/h6,8,16H,7,9H2,1-5H3
• InChI Key: OXWBYFUFBJVIIO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8282	82.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8279	82.79%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8993	89.93%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5904	59.04%
P-glycoprotein inhibitior	-	0.8499	84.99%
P-glycoprotein substrate	-	0.8424	84.24%
CYP3A4 substrate	-	0.5912	59.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6772	67.72%
CYP3A4 inhibition	-	0.6306	63.06%
CYP2C9 inhibition	-	0.8624	86.24%
CYP2C19 inhibition	+	0.5832	58.32%
CYP2D6 inhibition	-	0.8897	88.97%
CYP1A2 inhibition	+	0.6740	67.40%
CYP2C8 inhibition	-	0.6441	64.41%
CYP inhibitory promiscuity	+	0.5060	50.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7301	73.01%
Carcinogenicity (trinary)	Non-required	0.7011	70.11%
Eye corrosion	-	0.9657	96.57%
Eye irritation	-	0.6271	62.71%
Skin irritation	-	0.7071	70.71%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7622	76.22%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6268	62.68%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.8621	86.21%
Acute Oral Toxicity (c)	III	0.8126	81.26%
Estrogen receptor binding	+	0.5974	59.74%
Androgen receptor binding	-	0.6626	66.26%
Thyroid receptor binding	-	0.5177	51.77%
Glucocorticoid receptor binding	-	0.7334	73.34%
Aromatase binding	+	0.6403	64.03%
PPAR gamma	+	0.5750	57.50%
Honey bee toxicity	-	0.9227	92.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9361	93.61%

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	94.11%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.05%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.74%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.12%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.73%	96.00%
CHEMBL4208	P20618	Proteasome component C5	87.38%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.48%	97.21%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.88%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.28%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.20%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.46%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71514749
• LOTUS: LTS0033237
• wikiData: Q77379919