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

Details

• Internal ID: 45bfb628-efda-4836-8968-e0f25c2d7ddb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• SMILES (Canonical): CCC(C)C(=O)OCC12C(CC3C(C1(C(CC(C2OC(=O)C4=CC=CC=C4)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C(C)CC
• SMILES (Isomeric): CCC(C)C(=O)OCC12C(CC3C(C1(C(CC(C2OC(=O)C4=CC=CC=C4)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C(C)CC
• InChI: InChI=1S/C36H50O12/c1-10-20(3)30(39)43-19-35-27(46-31(40)21(4)11-2)17-25-28(45-23(6)38)36(35,48-33(25,7)8)34(9,42)18-26(44-22(5)37)29(35)47-32(41)24-15-13-12-14-16-24/h12-16,20-21,25-29,42H,10-11,17-19H2,1-9H3
• InChI Key: KDRBRDSBKCNKFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀O₁₂
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.33022703 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 12
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	-	0.7912	79.12%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6625	66.25%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8533	85.33%
OATP1B3 inhibitior	+	0.9027	90.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9600	96.00%
P-glycoprotein inhibitior	+	0.8648	86.48%
P-glycoprotein substrate	+	0.5169	51.69%
CYP3A4 substrate	+	0.6775	67.75%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	+	0.5433	54.33%
CYP2C9 inhibition	-	0.5465	54.65%
CYP2C19 inhibition	-	0.6184	61.84%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.7879	78.79%
CYP2C8 inhibition	+	0.7612	76.12%
CYP inhibitory promiscuity	-	0.8041	80.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6004	60.04%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9025	90.25%
Skin irritation	-	0.6681	66.81%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3615	36.15%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6141	61.41%
skin sensitisation	-	0.8630	86.30%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7943	79.43%
Acute Oral Toxicity (c)	III	0.3742	37.42%
Estrogen receptor binding	+	0.8106	81.06%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	+	0.6049	60.49%
Glucocorticoid receptor binding	+	0.7012	70.12%
Aromatase binding	+	0.6641	66.41%
PPAR gamma	+	0.7450	74.50%
Honey bee toxicity	-	0.8085	80.85%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6045	60.45%
Fish aquatic toxicity	+	0.9959	99.59%

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	98.58%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.37%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	96.07%	97.79%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.32%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.97%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.56%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.43%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.16%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.99%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.94%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.55%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.87%	96.00%
CHEMBL5028	O14672	ADAM10	82.84%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.25%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.00%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.77%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.79%	85.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.72%	83.00%

Plants that contains it

• Euonymus nanoides

Cross-Links

• PubChem: 85143514
• LOTUS: LTS0050522
• wikiData: Q105139345