(7R)-7-hydroxy-7-methyl-2-propan-2-yl-6,9-dihydrofuro[3,2-h]isochromen-3-one

Details

• Internal ID: 1ed29373-26c4-4ba2-b095-34f46da9f76c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (7R)-7-hydroxy-7-methyl-2-propan-2-yl-6,9-dihydrofuro[3,2-h]isochromen-3-one
• InChI: InChI=1S/C15H18O4/c1-8(2)13-12(16)10-5-4-9-6-15(3,17)18-7-11(9)14(10)19-13/h4-5,8,13,17H,6-7H2,1-3H3/t13?,15-/m1/s1
• InChI Key: CYPMCDMSUWADNK-AWKYBWMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.7427	74.27%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7853	78.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.8992	89.92%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9182	91.82%
P-glycoprotein inhibitior	-	0.9434	94.34%
P-glycoprotein substrate	-	0.6295	62.95%
CYP3A4 substrate	+	0.5755	57.55%
CYP2C9 substrate	-	0.6040	60.40%
CYP2D6 substrate	-	0.7624	76.24%
CYP3A4 inhibition	-	0.7219	72.19%
CYP2C9 inhibition	-	0.8334	83.34%
CYP2C19 inhibition	-	0.8112	81.12%
CYP2D6 inhibition	-	0.8857	88.57%
CYP1A2 inhibition	+	0.5366	53.66%
CYP2C8 inhibition	-	0.9506	95.06%
CYP inhibitory promiscuity	-	0.9499	94.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5795	57.95%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8034	80.34%
Skin irritation	-	0.7427	74.27%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6404	64.04%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.7805	78.05%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5374	53.74%
Acute Oral Toxicity (c)	III	0.6215	62.15%
Estrogen receptor binding	+	0.5675	56.75%
Androgen receptor binding	+	0.5856	58.56%
Thyroid receptor binding	-	0.5065	50.65%
Glucocorticoid receptor binding	+	0.6145	61.45%
Aromatase binding	-	0.6835	68.35%
PPAR gamma	+	0.7323	73.23%
Honey bee toxicity	-	0.7948	79.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9769	97.69%

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	96.07%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.53%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.46%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.40%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	83.78%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.12%	85.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.47%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.76%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.09%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.03%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122394405
• LOTUS: LTS0227127
• wikiData: Q104972462