9-Hydroxy-4-[(7-methoxy-2-oxochromen-8-yl)methyl]furo[3,2-g]chromen-7-one

Details

• Internal ID: 2ba80191-a621-4eeb-bcea-61af6716bf0b
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 8-hydroxypsoralens
• IUPAC Name: 9-hydroxy-4-[(7-methoxy-2-oxochromen-8-yl)methyl]furo[3,2-g]chromen-7-one
• InChI: InChI=1S/C22H14O7/c1-26-16-5-2-11-3-6-17(23)28-20(11)15(16)10-14-12-4-7-18(24)29-22(12)19(25)21-13(14)8-9-27-21/h2-9,25H,10H2,1H3
• InChI Key: KNWSIJFQMWPQST-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₄O₇
• Molecular Weight: 390.30 g/mol
• Exact Mass: 390.07395278 g/mol
• Topological Polar Surface Area (TPSA): 95.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9525	95.25%
Caco-2	-	0.6979	69.79%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7853	78.53%
OATP2B1 inhibitior	-	0.5795	57.95%
OATP1B1 inhibitior	+	0.8472	84.72%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7275	72.75%
P-glycoprotein inhibitior	-	0.4686	46.86%
P-glycoprotein substrate	-	0.6941	69.41%
CYP3A4 substrate	-	0.5101	51.01%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.6849	68.49%
CYP2C9 inhibition	+	0.6262	62.62%
CYP2C19 inhibition	+	0.6025	60.25%
CYP2D6 inhibition	-	0.8478	84.78%
CYP1A2 inhibition	+	0.7422	74.22%
CYP2C8 inhibition	+	0.6136	61.36%
CYP inhibitory promiscuity	+	0.5202	52.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Danger	0.4385	43.85%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.7922	79.22%
Skin irritation	-	0.7069	70.69%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	+	0.5463	54.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4422	44.22%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8248	82.48%
Acute Oral Toxicity (c)	III	0.4416	44.16%
Estrogen receptor binding	+	0.9007	90.07%
Androgen receptor binding	+	0.7242	72.42%
Thyroid receptor binding	-	0.6297	62.97%
Glucocorticoid receptor binding	+	0.7848	78.48%
Aromatase binding	+	0.6645	66.45%
PPAR gamma	+	0.8171	81.71%
Honey bee toxicity	-	0.8687	86.87%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6949	69.49%
Fish aquatic toxicity	+	0.9358	93.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.45%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.01%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.82%	91.49%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	91.71%	94.03%
CHEMBL1255126	O15151	Protein Mdm4	90.54%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.57%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.24%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.97%	99.17%
CHEMBL2535	P11166	Glucose transporter	83.35%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.07%	89.62%

Plants that contains it

• Cnidium monnieri

Cross-Links

• PubChem: 10715412
• LOTUS: LTS0260508
• wikiData: Q105143640