9-(1,2-Dihydroxy-2-methylpropoxy)furo[3,2-g]chromen-7-one

Details

• Internal ID: 5740649d-83e3-4748-b1d2-e5c9b9618ca9
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 9-(1,2-dihydroxy-2-methylpropoxy)furo[3,2-g]chromen-7-one
• InChI: InChI=1S/C15H14O6/c1-15(2,18)14(17)21-13-11-9(5-6-19-11)7-8-3-4-10(16)20-12(8)13/h3-7,14,17-18H,1-2H3
• InChI Key: XBGIXRFAQARPLG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 89.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9358	93.58%
Caco-2	-	0.5838	58.38%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7801	78.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9544	95.44%
OATP1B3 inhibitior	-	0.2204	22.04%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7765	77.65%
P-glycoprotein inhibitior	-	0.7482	74.82%
P-glycoprotein substrate	-	0.9143	91.43%
CYP3A4 substrate	-	0.6158	61.58%
CYP2C9 substrate	-	0.6491	64.91%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.5672	56.72%
CYP2C9 inhibition	-	0.7319	73.19%
CYP2C19 inhibition	-	0.6363	63.63%
CYP2D6 inhibition	-	0.6945	69.45%
CYP1A2 inhibition	-	0.8183	81.83%
CYP2C8 inhibition	-	0.7918	79.18%
CYP inhibitory promiscuity	-	0.7147	71.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.3945	39.45%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8838	88.38%
Skin irritation	-	0.7566	75.66%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5116	51.16%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.7408	74.08%
skin sensitisation	-	0.8019	80.19%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5929	59.29%
Acute Oral Toxicity (c)	III	0.6842	68.42%
Estrogen receptor binding	+	0.8108	81.08%
Androgen receptor binding	+	0.8199	81.99%
Thyroid receptor binding	+	0.5993	59.93%
Glucocorticoid receptor binding	+	0.6869	68.69%
Aromatase binding	+	0.6838	68.38%
PPAR gamma	+	0.8696	86.96%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9489	94.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.57%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.08%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.29%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.31%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.85%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.37%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.47%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 162869533
• LOTUS: LTS0202141
• wikiData: Q105324390