(7R)-(-)-methoxysydonol

Details

• Internal ID: 1cfb5572-2bea-4459-a175-55a3a21fbd6d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 5-(hydroxymethyl)-2-[(1R)-1-methoxy-5-methylhexyl]phenol
• InChI: InChI=1S/C15H24O3/c1-11(2)5-4-6-15(18-3)13-8-7-12(10-16)9-14(13)17/h7-9,11,15-17H,4-6,10H2,1-3H3/t15-/m1/s1
• InChI Key: LLVKGQXPNKFVDK-OAHLLOKOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.8656	86.56%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9062	90.62%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.9147	91.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9651	96.51%
P-glycoprotein inhibitior	-	0.9441	94.41%
P-glycoprotein substrate	-	0.6515	65.15%
CYP3A4 substrate	-	0.5502	55.02%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.6651	66.51%
CYP3A4 inhibition	-	0.6922	69.22%
CYP2C9 inhibition	-	0.6966	69.66%
CYP2C19 inhibition	-	0.5703	57.03%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	+	0.7994	79.94%
CYP2C8 inhibition	-	0.8425	84.25%
CYP inhibitory promiscuity	-	0.7375	73.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7243	72.43%
Carcinogenicity (trinary)	Non-required	0.6555	65.55%
Eye corrosion	-	0.9638	96.38%
Eye irritation	-	0.7851	78.51%
Skin irritation	-	0.7375	73.75%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7400	74.00%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.5416	54.16%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7748	77.48%
Acute Oral Toxicity (c)	III	0.7210	72.10%
Estrogen receptor binding	+	0.6202	62.02%
Androgen receptor binding	-	0.5933	59.33%
Thyroid receptor binding	+	0.6776	67.76%
Glucocorticoid receptor binding	-	0.5235	52.35%
Aromatase binding	-	0.4939	49.39%
PPAR gamma	+	0.5212	52.12%
Honey bee toxicity	-	0.9162	91.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7868	78.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.60%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.92%	93.99%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.71%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.59%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.65%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.85%	90.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.17%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.75%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.64%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.63%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.57%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585044
• LOTUS: LTS0271827
• wikiData: Q77381465