Methyl 3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate

Details

• Internal ID: 109d4adb-b202-4ded-b91b-4e4ca587b010
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
• IUPAC Name: methyl 3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
• InChI: InChI=1S/C18H24O6/c1-10(2)6-5-7-18(3)14(20)8-11-13(24-18)9-12(19)15(16(11)21)17(22)23-4/h6,9,14,19-21H,5,7-8H2,1-4H3
• InChI Key: IYHBOJQFFYKDII-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₆
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.15728848 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9669	96.69%
Caco-2	+	0.5460	54.60%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6459	64.59%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8524	85.24%
OATP1B3 inhibitior	-	0.2167	21.67%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5643	56.43%
P-glycoprotein inhibitior	-	0.7219	72.19%
P-glycoprotein substrate	-	0.6784	67.84%
CYP3A4 substrate	+	0.6150	61.50%
CYP2C9 substrate	-	0.5885	58.85%
CYP2D6 substrate	-	0.8112	81.12%
CYP3A4 inhibition	-	0.7055	70.55%
CYP2C9 inhibition	-	0.6257	62.57%
CYP2C19 inhibition	+	0.5546	55.46%
CYP2D6 inhibition	-	0.8196	81.96%
CYP1A2 inhibition	+	0.6603	66.03%
CYP2C8 inhibition	+	0.5187	51.87%
CYP inhibitory promiscuity	-	0.7552	75.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7243	72.43%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.8257	82.57%
Skin irritation	-	0.6718	67.18%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4514	45.14%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8274	82.74%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4635	46.35%
Acute Oral Toxicity (c)	I	0.3337	33.37%
Estrogen receptor binding	+	0.7887	78.87%
Androgen receptor binding	-	0.6128	61.28%
Thyroid receptor binding	+	0.6814	68.14%
Glucocorticoid receptor binding	+	0.8775	87.75%
Aromatase binding	+	0.6415	64.15%
PPAR gamma	+	0.8130	81.30%
Honey bee toxicity	-	0.8200	82.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9902	99.02%

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	99.80%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.89%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.95%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.49%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.96%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.67%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.84%	85.30%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.24%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	82.96%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.19%	96.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.29%	89.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.33%	91.24%

Plants that contains it

• Garcinia parvifolia

Cross-Links

• PubChem: 73237811
• LOTUS: LTS0107011
• wikiData: Q105122743