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

Details

• Internal ID: d2833fd2-734f-4f86-b09b-d1a00290d0cd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [4,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC(C)C(=O)OC1C(CC(C23C1(C(CC(C2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C)(C)O)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)OC1C(CC(C23C1(C(CC(C2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C)(C)O)OC(=O)C
• InChI: InChI=1S/C32H42O12/c1-17(2)27(36)43-26-23(40-19(4)34)15-30(8,38)32-25(41-20(5)35)22(29(6,7)44-32)14-24(31(26,32)16-39-18(3)33)42-28(37)21-12-10-9-11-13-21/h9-13,17,22-26,38H,14-16H2,1-8H3
• InChI Key: YVIPLCOAOKLXGX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₂
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.26762677 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 12
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9794	97.94%
Caco-2	-	0.7567	75.67%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7136	71.36%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.8864	88.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7696	76.96%
P-glycoprotein inhibitior	+	0.8567	85.67%
P-glycoprotein substrate	-	0.5264	52.64%
CYP3A4 substrate	+	0.6718	67.18%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	-	0.6230	62.30%
CYP2C9 inhibition	-	0.6059	60.59%
CYP2C19 inhibition	-	0.6902	69.02%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7968	79.68%
CYP2C8 inhibition	+	0.7278	72.78%
CYP inhibitory promiscuity	-	0.8693	86.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6003	60.03%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8826	88.26%
Skin irritation	-	0.6920	69.20%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7267	72.67%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6516	65.16%
skin sensitisation	-	0.8606	86.06%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6572	65.72%
Acute Oral Toxicity (c)	I	0.4341	43.41%
Estrogen receptor binding	+	0.8471	84.71%
Androgen receptor binding	+	0.7244	72.44%
Thyroid receptor binding	+	0.6604	66.04%
Glucocorticoid receptor binding	+	0.6771	67.71%
Aromatase binding	+	0.6000	60.00%
PPAR gamma	+	0.7466	74.66%
Honey bee toxicity	-	0.7897	78.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9941	99.41%

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	98.25%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.80%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.60%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.68%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	92.99%	97.79%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	91.00%	91.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.12%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.23%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.00%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.32%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.67%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.53%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.45%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.39%	91.19%
CHEMBL5028	O14672	ADAM10	84.04%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.94%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.33%	97.25%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.03%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.57%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.29%	96.00%
CHEMBL2535	P11166	Glucose transporter	80.82%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%

Plants that contains it

• Euonymus nanus

Cross-Links

• PubChem: 162877702
• LOTUS: LTS0111962
• wikiData: Q105365416