Methyl 5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromene-6-carboxylate

Details

• Internal ID: 07d441e9-c0b6-4791-bf8b-ba86c7d0130d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
• IUPAC Name: methyl 5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromene-6-carboxylate
• InChI: InChI=1S/C18H22O5/c1-11(2)6-5-8-18(3)9-7-12-14(23-18)10-13(19)15(16(12)20)17(21)22-4/h6-7,9-10,19-20H,5,8H2,1-4H3
• InChI Key: ISXRKJIYVLBKLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₅
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9707	97.07%
Caco-2	+	0.7202	72.02%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6858	68.58%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.7612	76.12%
OATP1B3 inhibitior	+	0.8492	84.92%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6377	63.77%
P-glycoprotein inhibitior	-	0.7549	75.49%
P-glycoprotein substrate	-	0.6960	69.60%
CYP3A4 substrate	+	0.6181	61.81%
CYP2C9 substrate	-	0.5850	58.50%
CYP2D6 substrate	-	0.8294	82.94%
CYP3A4 inhibition	-	0.6475	64.75%
CYP2C9 inhibition	-	0.5817	58.17%
CYP2C19 inhibition	-	0.5149	51.49%
CYP2D6 inhibition	-	0.7834	78.34%
CYP1A2 inhibition	+	0.6355	63.55%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.5572	55.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9618	96.18%
Carcinogenicity (trinary)	Non-required	0.6855	68.55%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.6313	63.13%
Skin irritation	-	0.7029	70.29%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3763	37.63%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7409	74.09%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6937	69.37%
Acute Oral Toxicity (c)	III	0.5197	51.97%
Estrogen receptor binding	+	0.8973	89.73%
Androgen receptor binding	-	0.5919	59.19%
Thyroid receptor binding	+	0.7229	72.29%
Glucocorticoid receptor binding	+	0.8930	89.30%
Aromatase binding	+	0.7522	75.22%
PPAR gamma	+	0.8523	85.23%
Honey bee toxicity	-	0.8535	85.35%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9732	97.32%

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	99.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.35%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	95.18%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.74%	85.30%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.92%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.77%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.26%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.86%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.41%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.02%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.57%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.25%	97.28%

Plants that contains it

• Garcinia parvifolia

Cross-Links

• PubChem: 16085276
• LOTUS: LTS0214285
• wikiData: Q105119886