[8-Hydroxy-4-(1-hydroxypropan-2-yl)-7-methyl-2-oxo-3,4-dihydrochromen-3-yl] acetate

Details

• Internal ID: 301dd7f1-34de-4500-9e8f-08a694e74776
• Taxonomy: Phenylpropanoids and polyketides > 3,4-dihydrocoumarins
• IUPAC Name: [8-hydroxy-4-(1-hydroxypropan-2-yl)-7-methyl-2-oxo-3,4-dihydrochromen-3-yl] acetate
• InChI: InChI=1S/C15H18O6/c1-7-4-5-10-11(8(2)6-16)14(20-9(3)17)15(19)21-13(10)12(7)18/h4-5,8,11,14,16,18H,6H2,1-3H3
• InChI Key: UUJKFCPUCKFUCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9081	90.81%
Caco-2	+	0.5616	56.16%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7525	75.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8593	85.93%
OATP1B3 inhibitior	-	0.2180	21.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8099	80.99%
P-glycoprotein inhibitior	-	0.8947	89.47%
P-glycoprotein substrate	-	0.7203	72.03%
CYP3A4 substrate	+	0.5767	57.67%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8338	83.38%
CYP3A4 inhibition	-	0.8944	89.44%
CYP2C9 inhibition	+	0.6157	61.57%
CYP2C19 inhibition	-	0.6552	65.52%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	+	0.6942	69.42%
CYP2C8 inhibition	-	0.6936	69.36%
CYP inhibitory promiscuity	-	0.6680	66.80%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6864	68.64%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.7996	79.96%
Skin irritation	-	0.8151	81.51%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.6108	61.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.7396	73.96%
Micronuclear	+	0.5374	53.74%
Hepatotoxicity	-	0.6326	63.26%
skin sensitisation	-	0.8552	85.52%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6342	63.42%
Acute Oral Toxicity (c)	III	0.6909	69.09%
Estrogen receptor binding	-	0.5532	55.32%
Androgen receptor binding	+	0.5975	59.75%
Thyroid receptor binding	-	0.5791	57.91%
Glucocorticoid receptor binding	+	0.6424	64.24%
Aromatase binding	-	0.8629	86.29%
PPAR gamma	-	0.6559	65.59%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9442	94.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.02%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.31%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.76%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.18%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.84%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.73%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.49%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.01%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73084252
• LOTUS: LTS0091507
• wikiData: Q104665441