[4,8-diacetyloxy-6-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-3-oxo-2,9-dioxatricyclo[5.2.1.04,10]decan-5-yl] acetate

Details

• Internal ID: 5cb3a98c-4c32-4488-9226-d1e2e515ff8b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [4,8-diacetyloxy-6-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-3-oxo-2,9-dioxatricyclo[5.2.1.04,10]decan-5-yl] acetate
• InChI: InChI=1S/C26H36O9/c1-12(27)31-20-17(15-8-9-16-24(4,5)10-7-11-25(15,16)6)18-19-22(33-21(18)32-13(2)28)34-23(30)26(19,20)35-14(3)29/h15-22H,7-11H2,1-6H3
• InChI Key: KSIJFDMTORKZNQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₉
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.23593272 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	-	0.6426	64.26%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7470	74.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.9029	90.29%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8190	81.90%
P-glycoprotein inhibitior	+	0.7408	74.08%
P-glycoprotein substrate	-	0.8023	80.23%
CYP3A4 substrate	+	0.6918	69.18%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.7075	70.75%
CYP2C9 inhibition	-	0.7806	78.06%
CYP2C19 inhibition	-	0.7853	78.53%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.8034	80.34%
CYP2C8 inhibition	+	0.4885	48.85%
CYP inhibitory promiscuity	-	0.9268	92.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.8491	84.91%
Skin irritation	-	0.6667	66.67%
Skin corrosion	-	0.8160	81.60%
Ames mutagenesis	-	0.5783	57.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6181	61.81%
skin sensitisation	-	0.8291	82.91%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7193	71.93%
Acute Oral Toxicity (c)	III	0.4952	49.52%
Estrogen receptor binding	+	0.7925	79.25%
Androgen receptor binding	+	0.6764	67.64%
Thyroid receptor binding	+	0.5539	55.39%
Glucocorticoid receptor binding	+	0.6964	69.64%
Aromatase binding	+	0.6621	66.21%
PPAR gamma	+	0.8074	80.74%
Honey bee toxicity	-	0.7654	76.54%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5350	53.50%
Fish aquatic toxicity	+	0.9901	99.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.70%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.03%	96.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.65%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	87.76%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.64%	100.00%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	85.43%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.04%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.88%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.62%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.61%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.95%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.44%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.76%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.64%	94.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.37%	99.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.73%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.73%	94.75%
CHEMBL5028	O14672	ADAM10	80.50%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85446215
• LOTUS: LTS0039417
• wikiData: Q105145427