3-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6,8-dihydroxyisochromen-1-one

Details

• Internal ID: 83aeb7c1-607c-4001-9ec1-c5c5a27d2e91
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6,8-dihydroxyisochromen-1-one
• InChI: InChI=1S/C17H20O10/c1-24-15-11(5-18)27-17(14(22)13(15)21)25-6-9-3-7-2-8(19)4-10(20)12(7)16(23)26-9/h2-4,11,13-15,17-22H,5-6H2,1H3
• InChI Key: JWYGOLDHYLLVDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₁₀
• Molecular Weight: 384.30 g/mol
• Exact Mass: 384.10564683 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.83
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7143	71.43%
Caco-2	-	0.7169	71.69%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5795	57.95%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.8900	89.00%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8260	82.60%
P-glycoprotein inhibitior	-	0.7987	79.87%
P-glycoprotein substrate	-	0.8063	80.63%
CYP3A4 substrate	+	0.5945	59.45%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	-	0.8945	89.45%
CYP2C9 inhibition	-	0.8964	89.64%
CYP2C19 inhibition	-	0.8780	87.80%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.8841	88.41%
CYP2C8 inhibition	-	0.6387	63.87%
CYP inhibitory promiscuity	-	0.6840	68.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5881	58.81%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9481	94.81%
Skin irritation	-	0.8267	82.67%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8105	81.05%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8999	89.99%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6846	68.46%
Acute Oral Toxicity (c)	III	0.7336	73.36%
Estrogen receptor binding	+	0.6804	68.04%
Androgen receptor binding	+	0.6594	65.94%
Thyroid receptor binding	-	0.5111	51.11%
Glucocorticoid receptor binding	+	0.6389	63.89%
Aromatase binding	+	0.6112	61.12%
PPAR gamma	+	0.6749	67.49%
Honey bee toxicity	-	0.7684	76.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4731	47.31%

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	99.11%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.53%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.80%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	90.71%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.90%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.20%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.49%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.46%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.48%	86.92%
CHEMBL4208	P20618	Proteasome component C5	81.81%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.03%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56671313
• LOTUS: LTS0170994
• wikiData: Q104169955