(+)-Methyl sydowate

Details

• Internal ID: 816441ae-a22f-4d23-adc0-9898fd03f1ca
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters
• IUPAC Name: methyl 3-hydroxy-4-[(2R)-2,6,6-trimethyloxan-2-yl]benzoate
• InChI: InChI=1S/C16H22O4/c1-15(2)8-5-9-16(3,20-15)12-7-6-11(10-13(12)17)14(18)19-4/h6-7,10,17H,5,8-9H2,1-4H3/t16-/m1/s1
• InChI Key: HATUFMMWPRCINF-MRXNPFEDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9616	96.16%
Caco-2	+	0.7360	73.60%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8941	89.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8318	83.18%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8087	80.87%
P-glycoprotein inhibitior	-	0.9014	90.14%
P-glycoprotein substrate	-	0.8429	84.29%
CYP3A4 substrate	+	0.5423	54.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8108	81.08%
CYP3A4 inhibition	-	0.7435	74.35%
CYP2C9 inhibition	+	0.5126	51.26%
CYP2C19 inhibition	-	0.5611	56.11%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.6479	64.79%
CYP2C8 inhibition	+	0.6448	64.48%
CYP inhibitory promiscuity	-	0.8097	80.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.6691	66.91%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.6333	63.33%
Skin irritation	-	0.7136	71.36%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5736	57.36%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5071	50.71%
skin sensitisation	-	0.9009	90.09%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6882	68.82%
Acute Oral Toxicity (c)	III	0.4963	49.63%
Estrogen receptor binding	+	0.8329	83.29%
Androgen receptor binding	-	0.5805	58.05%
Thyroid receptor binding	+	0.6857	68.57%
Glucocorticoid receptor binding	+	0.5373	53.73%
Aromatase binding	+	0.7978	79.78%
PPAR gamma	+	0.7277	72.77%
Honey bee toxicity	-	0.9476	94.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9670	96.70%

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	99.20%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.59%	85.30%
CHEMBL4208	P20618	Proteasome component C5	89.75%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.55%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.15%	93.99%
CHEMBL2581	P07339	Cathepsin D	86.43%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.31%	94.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.86%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL2535	P11166	Glucose transporter	81.94%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.60%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.25%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.96%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.73%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51035007
• LOTUS: LTS0156991
• wikiData: Q77499968