9-(3,3-Dimethyloxiran-2-yl)oxyfuro[3,2-g]chromen-7-one

Details

• Internal ID: 67635612-3d06-4de6-b92d-e4b905d0214f
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 9-(3,3-dimethyloxiran-2-yl)oxyfuro[3,2-g]chromen-7-one
• SMILES (Canonical): CC1(C(O1)OC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
• SMILES (Isomeric): CC1(C(O1)OC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
• InChI: InChI=1S/C15H12O5/c1-15(2)14(20-15)19-13-11-9(5-6-17-11)7-8-3-4-10(16)18-12(8)13/h3-7,14H,1-2H3
• InChI Key: SRSMIPIWBAUBCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 61.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.6560	65.60%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6750	67.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9119	91.19%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6564	65.64%
P-glycoprotein inhibitior	-	0.5278	52.78%
P-glycoprotein substrate	-	0.9030	90.30%
CYP3A4 substrate	-	0.5594	55.94%
CYP2C9 substrate	-	0.6562	65.62%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	+	0.7932	79.32%
CYP2C9 inhibition	-	0.7004	70.04%
CYP2C19 inhibition	+	0.6719	67.19%
CYP2D6 inhibition	-	0.7131	71.31%
CYP1A2 inhibition	-	0.6218	62.18%
CYP2C8 inhibition	-	0.6421	64.21%
CYP inhibitory promiscuity	+	0.5528	55.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.3600	36.00%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8441	84.41%
Skin irritation	-	0.7080	70.80%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6646	66.46%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.6645	66.45%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4881	48.81%
Acute Oral Toxicity (c)	III	0.6061	60.61%
Estrogen receptor binding	+	0.9488	94.88%
Androgen receptor binding	+	0.8829	88.29%
Thyroid receptor binding	+	0.6596	65.96%
Glucocorticoid receptor binding	+	0.7879	78.79%
Aromatase binding	+	0.8322	83.22%
PPAR gamma	+	0.7660	76.60%
Honey bee toxicity	-	0.8399	83.99%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9738	97.38%

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	96.41%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.98%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.05%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.85%	94.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.31%	94.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.13%	85.11%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 162888729
• LOTUS: LTS0262531
• wikiData: Q105259379