[9,15-Diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl 2-methylpropanoate

Details

• Internal ID: ceb5502c-ebcb-4318-a541-0e8af8c55add
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl 2-methylpropanoate
• SMILES (Canonical): CCC(=O)OC1C(CC2(C1C(C3(C(CC4C(C3C(C2=O)(C)OC(=O)C)C4(C)C)OC(=O)C)COC(=O)C(C)C)OC(=O)C(C)C)O)C
• SMILES (Isomeric): CCC(=O)OC1C(CC2(C1C(C3(C(CC4C(C3C(C2=O)(C)OC(=O)C)C4(C)C)OC(=O)C)COC(=O)C(C)C)OC(=O)C(C)C)O)C
• InChI: InChI=1S/C35H52O12/c1-12-23(38)45-26-18(6)14-35(42)25(26)28(46-30(40)17(4)5)34(15-43-29(39)16(2)3)22(44-19(7)36)13-21-24(32(21,9)10)27(34)33(11,31(35)41)47-20(8)37/h16-18,21-22,24-28,42H,12-15H2,1-11H3
• InChI Key: AUUNRGGLHLXZFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₂
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.34587709 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 12
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	-	0.7896	78.96%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6802	68.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8381	83.81%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9010	90.10%
P-glycoprotein inhibitior	+	0.8111	81.11%
P-glycoprotein substrate	+	0.6153	61.53%
CYP3A4 substrate	+	0.6893	68.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8635	86.35%
CYP3A4 inhibition	-	0.7494	74.94%
CYP2C9 inhibition	-	0.7497	74.97%
CYP2C19 inhibition	-	0.8600	86.00%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.8727	87.27%
CYP2C8 inhibition	+	0.5618	56.18%
CYP inhibitory promiscuity	-	0.9607	96.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6194	61.94%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.8750	87.50%
Skin irritation	-	0.6890	68.90%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4809	48.09%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5252	52.52%
skin sensitisation	-	0.7383	73.83%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8353	83.53%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.8139	81.39%
Androgen receptor binding	+	0.7087	70.87%
Thyroid receptor binding	+	0.5710	57.10%
Glucocorticoid receptor binding	+	0.7374	73.74%
Aromatase binding	+	0.7007	70.07%
PPAR gamma	+	0.7280	72.80%
Honey bee toxicity	-	0.6230	62.30%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9747	97.47%

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	99.72%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.31%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.19%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	94.58%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	93.39%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.22%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.77%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.59%	89.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.50%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.33%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.28%	96.47%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.92%	95.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.91%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.80%	96.21%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.33%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.79%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.87%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.60%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.35%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.34%	98.75%
CHEMBL4040	P28482	MAP kinase ERK2	81.19%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.16%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.88%	96.61%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.86%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.61%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.47%	95.71%

Plants that contains it

• Euphorbia pithyusa

Cross-Links

• PubChem: 73108615
• LOTUS: LTS0112413
• wikiData: Q104919143