(7-acetyloxy-2'-hydroxy-5',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,1'-cyclohexane]-4-yl) 2-methylbut-2-enoate

Details

• Internal ID: d6a36e9f-4f1f-4bc7-b76d-86cb8c30d0b9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (7-acetyloxy-2'-hydroxy-5',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,1'-cyclohexane]-4-yl) 2-methylbut-2-enoate
• InChI: InChI=1S/C23H28O8/c1-6-13(3)21(28)30-20-15-9-18(26)22(5,31-14(4)24)19(27)16(15)11-29-23(20)10-12(2)7-8-17(23)25/h6,9,11-12,17,20,25H,7-8,10H2,1-5H3
• InChI Key: BJBAWGLTDCYMLC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₈
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.17841785 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 8
• 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	+	0.9870	98.70%
Caco-2	-	0.6138	61.38%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7823	78.23%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8240	82.40%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7271	72.71%
BSEP inhibitior	+	0.7707	77.07%
P-glycoprotein inhibitior	+	0.6848	68.48%
P-glycoprotein substrate	-	0.5072	50.72%
CYP3A4 substrate	+	0.6844	68.44%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.7458	74.58%
CYP2C9 inhibition	-	0.9406	94.06%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9475	94.75%
CYP1A2 inhibition	-	0.8183	81.83%
CYP2C8 inhibition	-	0.5606	56.06%
CYP inhibitory promiscuity	-	0.9769	97.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6424	64.24%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9400	94.00%
Skin irritation	+	0.5437	54.37%
Skin corrosion	-	0.9262	92.62%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4651	46.51%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6908	69.08%
skin sensitisation	-	0.8193	81.93%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6667	66.67%
Acute Oral Toxicity (c)	IV	0.5207	52.07%
Estrogen receptor binding	+	0.6496	64.96%
Androgen receptor binding	+	0.6667	66.67%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8282	82.82%
Aromatase binding	+	0.6171	61.71%
PPAR gamma	+	0.6037	60.37%
Honey bee toxicity	-	0.7968	79.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9772	97.72%

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	99.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.76%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.07%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.95%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.61%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.18%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.60%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.54%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	85.31%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.84%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.06%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.67%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163084748
• LOTUS: LTS0128059
• wikiData: Q104936943