(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) 2-tetracosoxyacetate

Details

• Internal ID: 009fbff4-3acb-4e7a-829c-7c29bf02d5ed
• 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) 2-tetracosoxyacetate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCOCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCOCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
• InChI: InChI=1S/C56H100O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42-58-43-50(57)59-49-36-38-54(7)47(52(49,4)5)35-39-56(9)48(54)33-32-46-51-45(44(2)3)34-37-53(51,6)40-41-55(46,56)8/h45-49,51H,2,10-43H2,1,3-9H3
• InChI Key: GGQLAYOWNGCRKN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₁₀₀O₃
• Molecular Weight: 821.40 g/mol
• Exact Mass: 820.76724705 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 22.40
• Atomic LogP (AlogP): 17.19
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	-	0.8329	83.29%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6574	65.74%
OATP2B1 inhibitior	-	0.5653	56.53%
OATP1B1 inhibitior	+	0.8607	86.07%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9346	93.46%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	-	0.5458	54.58%
CYP3A4 substrate	+	0.7379	73.79%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.7906	79.06%
CYP2C9 inhibition	-	0.8403	84.03%
CYP2C19 inhibition	-	0.6099	60.99%
CYP2D6 inhibition	-	0.8751	87.51%
CYP1A2 inhibition	-	0.9131	91.31%
CYP2C8 inhibition	+	0.7133	71.33%
CYP inhibitory promiscuity	-	0.7648	76.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5097	50.97%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8802	88.02%
Skin irritation	-	0.7315	73.15%
Skin corrosion	-	0.9684	96.84%
Ames mutagenesis	-	0.8078	80.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7635	76.35%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.8448	84.48%
skin sensitisation	-	0.6726	67.26%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5081	50.81%
Acute Oral Toxicity (c)	III	0.6818	68.18%
Estrogen receptor binding	+	0.7397	73.97%
Androgen receptor binding	+	0.7717	77.17%
Thyroid receptor binding	-	0.5522	55.22%
Glucocorticoid receptor binding	+	0.5711	57.11%
Aromatase binding	+	0.5875	58.75%
PPAR gamma	+	0.6516	65.16%
Honey bee toxicity	-	0.7290	72.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7423	74.23%
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	97.49%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.38%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.60%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.44%	96.38%
CHEMBL2996	Q05655	Protein kinase C delta	94.31%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	92.76%	98.03%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.65%	97.29%
CHEMBL4302	P08183	P-glycoprotein 1	92.52%	92.98%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.82%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.66%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.64%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.98%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.45%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.68%	91.11%
CHEMBL233	P35372	Mu opioid receptor	87.63%	97.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.71%	91.24%
CHEMBL2885	P07451	Carbonic anhydrase III	86.67%	87.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.48%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	86.36%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.04%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.94%	92.62%
CHEMBL202	P00374	Dihydrofolate reductase	85.19%	89.92%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.10%	82.69%
CHEMBL3524	P56524	Histone deacetylase 4	85.02%	92.97%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.99%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.68%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.50%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.66%	92.94%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.48%	82.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.81%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.80%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.48%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.43%	89.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.07%	90.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.33%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.98%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.31%	100.00%

Plants that contains it

• Holarrhena floribunda

Cross-Links

• PubChem: 73153493
• LOTUS: LTS0024936
• wikiData: Q105008279