[4-(Dodecanoyloxymethyl)-5,6,11-trihydroxy-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexadecanoate

Details

• Internal ID: 1580115e-2778-4ffd-85dc-f4626d7da8d9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Glycidol esters
• IUPAC Name: [4-(dodecanoyloxymethyl)-5,6,11-trihydroxy-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)COC(=O)CCCCCCCCCCC)O)O)C)O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)COC(=O)CCCCCCCCCCC)O)O)C)O)C
• InChI: InChI=1S/C48H80O9/c1-7-9-11-13-15-17-18-19-20-22-24-26-28-30-38(50)56-46-32-35(4)47(53)36-31-34(3)41(51)48(36,54)43(52)45(42(57-45)39(47)40(46)44(46,5)6)33-55-37(49)29-27-25-23-21-16-14-12-10-8-2/h31,35-36,39-40,42-43,52-54H,7-30,32-33H2,1-6H3
• InChI Key: LSQKNKNMVDKKQS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₉
• Molecular Weight: 801.10 g/mol
• Exact Mass: 800.58023413 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 12.50
• Atomic LogP (AlogP): 9.65
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9380	93.80%
Caco-2	-	0.8347	83.47%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7973	79.73%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.8258	82.58%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6026	60.26%
BSEP inhibitior	+	0.9796	97.96%
P-glycoprotein inhibitior	+	0.7524	75.24%
P-glycoprotein substrate	+	0.5499	54.99%
CYP3A4 substrate	+	0.7016	70.16%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8983	89.83%
CYP3A4 inhibition	-	0.7156	71.56%
CYP2C9 inhibition	+	0.6976	69.76%
CYP2C19 inhibition	-	0.7232	72.32%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.6869	68.69%
CYP2C8 inhibition	+	0.6085	60.85%
CYP inhibitory promiscuity	-	0.8355	83.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6719	67.19%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9014	90.14%
Skin irritation	-	0.6077	60.77%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6448	64.48%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.6013	60.13%
skin sensitisation	-	0.8454	84.54%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6194	61.94%
Acute Oral Toxicity (c)	III	0.4375	43.75%
Estrogen receptor binding	+	0.7782	77.82%
Androgen receptor binding	+	0.7258	72.58%
Thyroid receptor binding	-	0.5223	52.23%
Glucocorticoid receptor binding	+	0.6475	64.75%
Aromatase binding	+	0.6545	65.45%
PPAR gamma	+	0.6268	62.68%
Honey bee toxicity	-	0.8376	83.76%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7520	75.20%
Fish aquatic toxicity	+	0.9935	99.35%

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	97.92%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	97.68%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	96.50%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	95.95%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.88%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.92%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.43%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.00%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.52%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	86.94%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	84.03%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.94%	94.45%
CHEMBL3045	P05771	Protein kinase C beta	83.85%	97.63%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.54%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.15%	96.90%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.94%	95.27%
CHEMBL3401	O75469	Pregnane X receptor	82.81%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.52%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.71%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.54%	95.56%

Plants that contains it

• Neoboutonia macrocalyx

Cross-Links

• PubChem: 73307173
• LOTUS: LTS0161375
• wikiData: Q105156714