(17S)-4,13-dihydroxy-5,17-dimethoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

Details

• Internal ID: 81c44808-621d-4670-9ce3-ee6c5c5081ba
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (17S)-4,13-dihydroxy-5,17-dimethoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
• InChI: InChI=1S/C19H16O9/c1-6-5-8(24-3)13(21)15-9(6)17(22)27-14-7(2)12(20)10-11(16(14)26-15)19(25-4)28-18(10)23/h5,19-21H,1-4H3/t19-/m0/s1
• InChI Key: MITNJIOIWSCYFS-IBGZPJMESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₉
• Molecular Weight: 388.30 g/mol
• Exact Mass: 388.07943208 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	+	0.6220	62.20%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7209	72.09%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.7974	79.74%
OATP1B3 inhibitior	-	0.5316	53.16%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8028	80.28%
P-glycoprotein inhibitior	-	0.5369	53.69%
P-glycoprotein substrate	-	0.8055	80.55%
CYP3A4 substrate	+	0.5579	55.79%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.7345	73.45%
CYP2C9 inhibition	-	0.7529	75.29%
CYP2C19 inhibition	-	0.6610	66.10%
CYP2D6 inhibition	-	0.8587	85.87%
CYP1A2 inhibition	-	0.6968	69.68%
CYP2C8 inhibition	+	0.6430	64.30%
CYP inhibitory promiscuity	-	0.6351	63.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.4586	45.86%
Eye corrosion	-	0.9867	98.67%
Eye irritation	+	0.5833	58.33%
Skin irritation	-	0.7827	78.27%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	+	0.6036	60.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7713	77.13%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8633	86.33%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6577	65.77%
Acute Oral Toxicity (c)	II	0.6115	61.15%
Estrogen receptor binding	+	0.8215	82.15%
Androgen receptor binding	+	0.6162	61.62%
Thyroid receptor binding	-	0.5106	51.06%
Glucocorticoid receptor binding	+	0.6996	69.96%
Aromatase binding	+	0.5402	54.02%
PPAR gamma	+	0.6747	67.47%
Honey bee toxicity	-	0.8158	81.58%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9774	97.74%

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	97.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.06%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.14%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.14%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.73%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.77%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.48%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.89%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.57%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162942591
• LOTUS: LTS0043856
• wikiData: Q105165228