[(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-[(2R)-2,3-dimethylbutanoyl]oxy-13-dodecanoyloxy-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methyl hexadecanoate

Details

• Internal ID: 1128c5e2-a9dc-42fc-a148-ec74c1585a5c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Glycidol esters
• IUPAC Name: [(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-[(2R)-2,3-dimethylbutanoyl]oxy-13-dodecanoyloxy-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methyl hexadecanoate
• InChI: InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10-33,35-36H2,1-9H3/t39-,40-,43+,44-,46+,47-,49-,51+,52-,53+,54-/m1/s1
• InChI Key: DQVMDPSQAAGKSN-GUCVUALBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₀O₁₀
• Molecular Weight: 899.30 g/mol
• Exact Mass: 898.65339906 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 14.10
• Atomic LogP (AlogP): 11.49
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9604	96.04%
Caco-2	-	0.8468	84.68%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7797	77.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8280	82.80%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.9866	98.66%
P-glycoprotein inhibitior	+	0.7592	75.92%
P-glycoprotein substrate	+	0.7424	74.24%
CYP3A4 substrate	+	0.7012	70.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.5582	55.82%
CYP2C9 inhibition	+	0.7156	71.56%
CYP2C19 inhibition	-	0.5996	59.96%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	+	0.5193	51.93%
CYP2C8 inhibition	+	0.6107	61.07%
CYP inhibitory promiscuity	-	0.8886	88.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6325	63.25%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.5996	59.96%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4050	40.50%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5441	54.41%
skin sensitisation	-	0.8486	84.86%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6956	69.56%
Acute Oral Toxicity (c)	III	0.4045	40.45%
Estrogen receptor binding	+	0.8043	80.43%
Androgen receptor binding	+	0.7493	74.93%
Thyroid receptor binding	+	0.5151	51.51%
Glucocorticoid receptor binding	+	0.7030	70.30%
Aromatase binding	+	0.6262	62.62%
PPAR gamma	+	0.7201	72.01%
Honey bee toxicity	-	0.7714	77.14%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6384	63.84%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2996	Q05655	Protein kinase C delta	98.98%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	98.47%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.96%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.42%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.37%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.09%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.83%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.73%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.42%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.28%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.20%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	88.79%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.27%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.90%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.55%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.09%	82.69%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.53%	95.27%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.24%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.96%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.65%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.06%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.77%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.45%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.56%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.43%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.18%	89.34%
CHEMBL4072	P07858	Cathepsin B	80.00%	93.67%

Plants that contains it

• Euphorbia kansui

Cross-Links

• PubChem: 162852048
• LOTUS: LTS0177449
• wikiData: Q104987206