[4,5-Diacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Details

• Internal ID: 0749d998-2d3a-415f-af70-65d50bb6b52d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [4,5-diacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC(C)C(=O)OC1C2C(C3(C(CC(C(C3(C1OC(=O)C4=CC=CC=C4)COC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC2(C)C)O
• SMILES (Isomeric): CC(C)C(=O)OC1C2C(C3(C(CC(C(C3(C1OC(=O)C4=CC=CC=C4)COC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC2(C)C)O
• InChI: InChI=1S/C32H42O13/c1-16(2)27(37)43-23-22-24(36)32(45-29(22,6)7)30(8,39)14-21(41-18(4)34)25(42-19(5)35)31(32,15-40-17(3)33)26(23)44-28(38)20-12-10-9-11-13-20/h9-13,16,21-26,36,39H,14-15H2,1-8H3
• InChI Key: OQAYHKPDJFJKCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₃
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.26254139 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 13
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9383	93.83%
Caco-2	-	0.8003	80.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6299	62.99%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8490	84.90%
P-glycoprotein inhibitior	+	0.8561	85.61%
P-glycoprotein substrate	+	0.5062	50.62%
CYP3A4 substrate	+	0.6674	66.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8516	85.16%
CYP3A4 inhibition	-	0.7931	79.31%
CYP2C9 inhibition	-	0.7302	73.02%
CYP2C19 inhibition	-	0.8304	83.04%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.8134	81.34%
CYP2C8 inhibition	+	0.6346	63.46%
CYP inhibitory promiscuity	-	0.8153	81.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6126	61.26%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8894	88.94%
Skin irritation	-	0.7140	71.40%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4059	40.59%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.8477	84.77%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5084	50.84%
Acute Oral Toxicity (c)	I	0.4355	43.55%
Estrogen receptor binding	+	0.8225	82.25%
Androgen receptor binding	+	0.7122	71.22%
Thyroid receptor binding	+	0.6505	65.05%
Glucocorticoid receptor binding	+	0.6552	65.52%
Aromatase binding	+	0.6139	61.39%
PPAR gamma	+	0.7351	73.51%
Honey bee toxicity	-	0.7627	76.27%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9832	98.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.38%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.57%	86.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.95%	91.65%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.65%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	86.37%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.40%	95.89%
CHEMBL5028	O14672	ADAM10	85.36%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.02%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.92%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.38%	92.62%
CHEMBL4208	P20618	Proteasome component C5	83.17%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.04%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.84%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.75%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.57%	94.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.07%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.84%	97.14%

Plants that contains it

• Celastrus angulata
• Euonymus japonicus

Cross-Links

• PubChem: 162884236
• LOTUS: LTS0140254
• wikiData: Q105196687