(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-hydroxyoctadecanoate

Details

• Internal ID: 18582c38-5211-4d5c-9cae-a2cd1e58fb56
• 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-hydroxyoctadecanoate
• InChI: InChI=1S/C48H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(49)34-42(50)51-41-28-30-46(7)39(44(41,4)5)27-31-48(9)40(46)25-24-38-43-37(35(2)3)26-29-45(43,6)32-33-47(38,48)8/h36-41,43,49H,2,10-34H2,1,3-9H3
• InChI Key: ISCGWWWBTBITFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₄O₃
• Molecular Weight: 709.20 g/mol
• Exact Mass: 708.64204654 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 17.50
• Atomic LogP (AlogP): 13.81
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 18

Synonyms

• 108885-61-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.8335	83.35%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6835	68.35%
OATP2B1 inhibitior	-	0.5639	56.39%
OATP1B1 inhibitior	+	0.8686	86.86%
OATP1B3 inhibitior	+	0.8862	88.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8299	82.99%
P-glycoprotein inhibitior	+	0.7270	72.70%
P-glycoprotein substrate	+	0.5293	52.93%
CYP3A4 substrate	+	0.7429	74.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.7125	71.25%
CYP2C9 inhibition	-	0.6697	66.97%
CYP2C19 inhibition	-	0.5802	58.02%
CYP2D6 inhibition	-	0.9493	94.93%
CYP1A2 inhibition	-	0.8920	89.20%
CYP2C8 inhibition	+	0.6455	64.55%
CYP inhibitory promiscuity	-	0.7076	70.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5679	56.79%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.8886	88.86%
Skin irritation	+	0.6126	61.26%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6645	66.45%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8198	81.98%
skin sensitisation	-	0.6552	65.52%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5553	55.53%
Acute Oral Toxicity (c)	I	0.5579	55.79%
Estrogen receptor binding	+	0.7398	73.98%
Androgen receptor binding	+	0.7865	78.65%
Thyroid receptor binding	-	0.5663	56.63%
Glucocorticoid receptor binding	+	0.5662	56.62%
Aromatase binding	+	0.6039	60.39%
PPAR gamma	+	0.6482	64.82%
Honey bee toxicity	-	0.7008	70.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6237	62.37%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.30%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.94%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.82%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.31%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	96.19%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.51%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	94.16%	98.03%
CHEMBL233	P35372	Mu opioid receptor	92.78%	97.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.11%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.06%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.03%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.78%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.43%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	90.32%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.84%	82.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.80%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.49%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	86.20%	92.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	85.96%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.74%	96.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.60%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.49%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.23%	93.56%
CHEMBL236	P41143	Delta opioid receptor	84.81%	99.35%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.56%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.25%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.21%	92.88%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.85%	96.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.84%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.80%	95.89%
CHEMBL202	P00374	Dihydrofolate reductase	83.74%	89.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.31%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.28%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	81.88%	92.97%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.75%	91.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.51%	90.08%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.34%	96.25%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.05%	95.36%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.00%	96.33%

Plants that contains it

• Amsonia grandiflora

Cross-Links

• PubChem: 85380952
• LOTUS: LTS0093532
• wikiData: Q105119392