(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) 3-acetyloxyhexadecanoate

Details

• Internal ID: d9ec97de-9215-4f53-9c24-da164c8c3567
• 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) 3-acetyloxyhexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCC(CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C)OC(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCC(CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C)OC(=O)C
• InChI: InChI=1S/C48H82O4/c1-11-12-13-14-15-16-17-18-19-20-21-22-36(51-35(4)49)33-42(50)52-41-27-29-46(8)39(44(41,5)6)26-30-48(10)40(46)24-23-38-43-37(34(2)3)25-28-45(43,7)31-32-47(38,48)9/h36-41,43H,2,11-33H2,1,3-10H3
• InChI Key: IOEFTYDPOVWXOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₄
• Molecular Weight: 723.20 g/mol
• Exact Mass: 722.62131109 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 17.00
• Atomic LogP (AlogP): 13.60
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 17

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	-	0.8341	83.41%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6745	67.45%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.8601	86.01%
OATP1B3 inhibitior	+	0.8154	81.54%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8752	87.52%
P-glycoprotein inhibitior	+	0.7639	76.39%
P-glycoprotein substrate	+	0.5363	53.63%
CYP3A4 substrate	+	0.7487	74.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.6706	67.06%
CYP2C9 inhibition	-	0.7906	79.06%
CYP2C19 inhibition	-	0.6898	68.98%
CYP2D6 inhibition	-	0.9497	94.97%
CYP1A2 inhibition	-	0.8798	87.98%
CYP2C8 inhibition	+	0.6960	69.60%
CYP inhibitory promiscuity	-	0.6987	69.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5963	59.63%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8880	88.80%
Skin irritation	+	0.5145	51.45%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4010	40.10%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.8573	85.73%
skin sensitisation	-	0.6908	69.08%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.3693	36.93%
Estrogen receptor binding	+	0.7209	72.09%
Androgen receptor binding	+	0.7634	76.34%
Thyroid receptor binding	-	0.5529	55.29%
Glucocorticoid receptor binding	+	0.5909	59.09%
Aromatase binding	+	0.6057	60.57%
PPAR gamma	+	0.6576	65.76%
Honey bee toxicity	-	0.6851	68.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7382	73.82%
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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.24%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.48%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	95.08%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.86%	82.69%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.54%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.76%	100.00%
CHEMBL233	P35372	Mu opioid receptor	92.44%	97.93%
CHEMBL299	P17252	Protein kinase C alpha	91.48%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	91.32%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.21%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.18%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.85%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.65%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.47%	82.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.47%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.02%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.38%	92.94%
CHEMBL240	Q12809	HERG	87.36%	89.76%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.20%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.00%	92.62%
CHEMBL202	P00374	Dihydrofolate reductase	84.93%	89.92%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.66%	95.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.53%	97.09%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.46%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.04%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.77%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.74%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.71%	95.89%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.43%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.24%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.92%	95.89%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.38%	96.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.17%	90.08%

Plants that contains it

• Solidago canadensis

Cross-Links

• PubChem: 72814106
• LOTUS: LTS0012076
• wikiData: Q105116612