2-Propan-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one

Details

• Internal ID: 3fbac46e-a601-4a27-93f3-0e60fe1e8d02
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 2-propan-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one
• SMILES (Canonical): CC(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
• SMILES (Isomeric): CC(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
• InChI: InChI=1S/C14H14O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7-8,11H,6H2,1-2H3
• InChI Key: VKJKDESBYIGYTF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8732	87.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7475	74.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9536	95.36%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8190	81.90%
P-glycoprotein inhibitior	-	0.8423	84.23%
P-glycoprotein substrate	-	0.7231	72.31%
CYP3A4 substrate	-	0.6147	61.47%
CYP2C9 substrate	-	0.6408	64.08%
CYP2D6 substrate	-	0.7987	79.87%
CYP3A4 inhibition	-	0.8617	86.17%
CYP2C9 inhibition	+	0.5568	55.68%
CYP2C19 inhibition	+	0.6377	63.77%
CYP2D6 inhibition	-	0.7096	70.96%
CYP1A2 inhibition	+	0.8263	82.63%
CYP2C8 inhibition	-	0.9278	92.78%
CYP inhibitory promiscuity	-	0.6764	67.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.4889	48.89%
Skin irritation	-	0.6140	61.40%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6898	68.98%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.6339	63.39%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6008	60.08%
Acute Oral Toxicity (c)	III	0.6149	61.49%
Estrogen receptor binding	-	0.4886	48.86%
Androgen receptor binding	-	0.5519	55.19%
Thyroid receptor binding	-	0.6439	64.39%
Glucocorticoid receptor binding	-	0.7870	78.70%
Aromatase binding	+	0.6706	67.06%
PPAR gamma	+	0.5869	58.69%
Honey bee toxicity	-	0.8653	86.53%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9588	95.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.50%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.00%	97.25%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.84%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	88.59%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.46%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.97%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.30%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	80.41%	91.49%

Plants that contains it

• Citrus trifoliata

Cross-Links

• PubChem: 57488100
• LOTUS: LTS0158783
• wikiData: Q105287805