[4,5,12-Triacetyloxy-2-hydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Details

• Internal ID: c55217b6-7ed2-4d0d-906b-d298f9b443dd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [4,5,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C36H48O14/c1-18(2)30(40)44-17-35-27(46-21(6)38)24(45-20(5)37)16-34(10,43)36(35)28(47-22(7)39)25(33(8,9)50-36)26(48-31(41)19(3)4)29(35)49-32(42)23-14-12-11-13-15-23/h11-15,18-19,24-29,43H,16-17H2,1-10H3
• InChI Key: TYLUOCMJAUPHRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈O₁₄
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.30440620 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 14
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9658	96.58%
Caco-2	-	0.8103	81.03%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6813	68.13%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.8527	85.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9238	92.38%
P-glycoprotein inhibitior	+	0.8780	87.80%
P-glycoprotein substrate	-	0.5583	55.83%
CYP3A4 substrate	+	0.6598	65.98%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	-	0.7350	73.50%
CYP2C9 inhibition	-	0.5389	53.89%
CYP2C19 inhibition	-	0.6599	65.99%
CYP2D6 inhibition	-	0.9506	95.06%
CYP1A2 inhibition	-	0.7739	77.39%
CYP2C8 inhibition	+	0.6793	67.93%
CYP inhibitory promiscuity	-	0.8103	81.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5477	54.77%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8847	88.47%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3601	36.01%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	-	0.8100	81.00%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4637	46.37%
Acute Oral Toxicity (c)	I	0.3375	33.75%
Estrogen receptor binding	+	0.8240	82.40%
Androgen receptor binding	+	0.7301	73.01%
Thyroid receptor binding	+	0.6551	65.51%
Glucocorticoid receptor binding	+	0.6740	67.40%
Aromatase binding	+	0.6112	61.12%
PPAR gamma	+	0.7419	74.19%
Honey bee toxicity	-	0.8002	80.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9734	97.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.39%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.62%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.26%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	91.24%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.07%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.02%	83.00%
CHEMBL5028	O14672	ADAM10	84.84%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.54%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.10%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.20%	91.49%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.20%	94.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.16%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.76%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	81.68%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.46%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.17%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.00%	92.62%

Plants that contains it

• Celastrus angulata

Cross-Links

• PubChem: 73176100
• LOTUS: LTS0195558
• wikiData: Q105267402