9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol

Details

• Internal ID: fa68cd00-1e9d-4606-86ef-fbc7d5e13ad3
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol
• InChI: InChI=1S/C17H16O6/c1-20-16-12(19)6-10-11-7-22-13-5-8(18)3-4-9(13)14(11)23-15(10)17(16)21-2/h3-6,11,14,18-19H,7H2,1-2H3
• InChI Key: CHQXHOMGCLNJIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 6
• 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	+	0.9616	96.16%
Caco-2	+	0.6659	66.59%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7871	78.71%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7196	71.96%
P-glycoprotein inhibitior	-	0.7849	78.49%
P-glycoprotein substrate	-	0.6802	68.02%
CYP3A4 substrate	+	0.5454	54.54%
CYP2C9 substrate	-	0.7778	77.78%
CYP2D6 substrate	+	0.4927	49.27%
CYP3A4 inhibition	-	0.5254	52.54%
CYP2C9 inhibition	+	0.7082	70.82%
CYP2C19 inhibition	+	0.8862	88.62%
CYP2D6 inhibition	+	0.7067	70.67%
CYP1A2 inhibition	+	0.8620	86.20%
CYP2C8 inhibition	+	0.6371	63.71%
CYP inhibitory promiscuity	+	0.8401	84.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4989	49.89%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8580	85.80%
Skin irritation	-	0.7665	76.65%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4738	47.38%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.7637	76.37%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8169	81.69%
Acute Oral Toxicity (c)	III	0.7204	72.04%
Estrogen receptor binding	+	0.6501	65.01%
Androgen receptor binding	+	0.6323	63.23%
Thyroid receptor binding	+	0.8063	80.63%
Glucocorticoid receptor binding	+	0.6834	68.34%
Aromatase binding	-	0.6259	62.59%
PPAR gamma	+	0.5367	53.67%
Honey bee toxicity	-	0.8661	86.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.7963	79.63%

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	98.46%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.75%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.10%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.90%	94.45%
CHEMBL2535	P11166	Glucose transporter	87.83%	98.75%
CHEMBL2581	P07339	Cathepsin D	86.05%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.03%	99.15%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	84.64%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.49%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.69%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.39%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.10%	93.56%

Plants that contains it

• Oxytropis falcata

Cross-Links

• PubChem: 46919617
• LOTUS: LTS0146099
• wikiData: Q105141176