[(2S)-3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] formate

Details

• Internal ID: 5d72fbc1-b2a8-46d1-8df8-5053edd1739d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [(2S)-3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] formate
• SMILES (Canonical): CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)OC=O)O
• SMILES (Isomeric): CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)OC=O)O
• InChI: InChI=1S/C16H18O6/c1-16(2,19)13(21-9-17)8-11-12(20-3)6-4-10-5-7-14(18)22-15(10)11/h4-7,9,13,19H,8H2,1-3H3/t13-/m0/s1
• InChI Key: MOZZYMSFJXKGGA-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₆
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9710	97.10%
Caco-2	+	0.6760	67.60%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6954	69.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.8729	87.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5186	51.86%
P-glycoprotein inhibitior	-	0.7613	76.13%
P-glycoprotein substrate	-	0.7668	76.68%
CYP3A4 substrate	-	0.5165	51.65%
CYP2C9 substrate	-	0.6435	64.35%
CYP2D6 substrate	-	0.8195	81.95%
CYP3A4 inhibition	-	0.8760	87.60%
CYP2C9 inhibition	-	0.8262	82.62%
CYP2C19 inhibition	-	0.8726	87.26%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.5487	54.87%
CYP2C8 inhibition	-	0.5942	59.42%
CYP inhibitory promiscuity	-	0.9201	92.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6645	66.45%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9546	95.46%
Skin irritation	-	0.8085	80.85%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8844	88.44%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5912	59.12%
Acute Oral Toxicity (c)	III	0.6181	61.81%
Estrogen receptor binding	+	0.7940	79.40%
Androgen receptor binding	+	0.5706	57.06%
Thyroid receptor binding	-	0.6494	64.94%
Glucocorticoid receptor binding	+	0.5466	54.66%
Aromatase binding	+	0.6046	60.46%
PPAR gamma	+	0.7517	75.17%
Honey bee toxicity	-	0.8681	86.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9631	96.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.85%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.45%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.92%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	88.63%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.83%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.01%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.74%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.56%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.50%	99.23%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.05%	89.62%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 163005760
• LOTUS: LTS0014701
• wikiData: Q105169280