(3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexacosanoate

Details

• Internal ID: 9a840221-a8d2-46f3-8de1-709044a7d155
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexacosanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
• InChI: InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(44(2)3)36-39-53(51,6)42-43-55(46,56)8/h45-49,51H,2,10-43H2,1,3-9H3
• InChI Key: GCJBIUOBZNKHCG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₁₀₀O₂
• Molecular Weight: 805.40 g/mol
• Exact Mass: 804.77233243 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 23.20
• Atomic LogP (AlogP): 17.96
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.8304	83.04%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5185	51.85%
OATP2B1 inhibitior	-	0.5635	56.35%
OATP1B1 inhibitior	+	0.8601	86.01%
OATP1B3 inhibitior	+	0.8444	84.44%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9439	94.39%
P-glycoprotein inhibitior	+	0.7297	72.97%
P-glycoprotein substrate	-	0.5714	57.14%
CYP3A4 substrate	+	0.7270	72.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7313	73.13%
CYP2C9 inhibition	-	0.8721	87.21%
CYP2C19 inhibition	+	0.7254	72.54%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.8829	88.29%
CYP2C8 inhibition	+	0.6621	66.21%
CYP inhibitory promiscuity	-	0.5394	53.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5214	52.14%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8765	87.65%
Skin irritation	-	0.5488	54.88%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7738	77.38%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	+	0.6140	61.40%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6494	64.94%
Acute Oral Toxicity (c)	III	0.7662	76.62%
Estrogen receptor binding	+	0.7537	75.37%
Androgen receptor binding	+	0.7643	76.43%
Thyroid receptor binding	-	0.5403	54.03%
Glucocorticoid receptor binding	+	0.5905	59.05%
Aromatase binding	+	0.5909	59.09%
PPAR gamma	+	0.6439	64.39%
Honey bee toxicity	-	0.7408	74.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7623	76.23%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.72%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.78%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.24%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.25%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	93.86%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.28%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.43%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.25%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	92.25%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.74%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.50%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.92%	100.00%
CHEMBL240	Q12809	HERG	90.69%	89.76%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.43%	97.29%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.93%	96.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.44%	92.94%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.01%	82.50%
CHEMBL233	P35372	Mu opioid receptor	88.96%	97.93%
CHEMBL340	P08684	Cytochrome P450 3A4	87.27%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.40%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.65%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.90%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.74%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.12%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.93%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.90%	91.24%
CHEMBL3524	P56524	Histone deacetylase 4	83.58%	92.97%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.02%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.87%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	82.41%	92.98%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.20%	96.61%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	81.02%	91.83%
CHEMBL202	P00374	Dihydrofolate reductase	80.78%	89.92%

Plants that contains it

• Pyrus pyrifolia

Cross-Links

• PubChem: 14486658
• LOTUS: LTS0008173
• wikiData: Q105006309