[3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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] hexadecanoate

Details

• Internal ID: 325b0585-0442-49ca-ab18-86782037fd5b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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] hexadecanoate
• InChI: InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3
• InChI Key: NAXJLYBHSMUSAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₀O₃
• Molecular Weight: 681.10 g/mol
• Exact Mass: 680.61074641 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 16.20
• Atomic LogP (AlogP): 13.03
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

• HYA31555

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	-	0.8202	82.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7955	79.55%
OATP2B1 inhibitior	-	0.5622	56.22%
OATP1B1 inhibitior	+	0.8671	86.71%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8062	80.62%
P-glycoprotein inhibitior	+	0.6848	68.48%
P-glycoprotein substrate	+	0.5151	51.51%
CYP3A4 substrate	+	0.7299	72.99%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.6577	65.77%
CYP2C9 inhibition	-	0.6164	61.64%
CYP2C19 inhibition	-	0.7315	73.15%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.8532	85.32%
CYP2C8 inhibition	+	0.6963	69.63%
CYP inhibitory promiscuity	-	0.5498	54.98%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5922	59.22%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8861	88.61%
Skin irritation	-	0.5783	57.83%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6612	66.12%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.7692	76.92%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.7387	73.87%
Estrogen receptor binding	+	0.7179	71.79%
Androgen receptor binding	+	0.7777	77.77%
Thyroid receptor binding	-	0.5704	57.04%
Glucocorticoid receptor binding	-	0.4771	47.71%
Aromatase binding	+	0.6139	61.39%
PPAR gamma	+	0.6156	61.56%
Honey bee toxicity	-	0.7654	76.54%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6768	67.68%
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	98.08%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.63%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	96.62%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.18%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.71%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.07%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.30%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.66%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	91.84%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	89.99%	83.82%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.65%	100.00%
CHEMBL233	P35372	Mu opioid receptor	89.65%	97.93%
CHEMBL340	P08684	Cytochrome P450 3A4	89.63%	91.19%
CHEMBL3524	P56524	Histone deacetylase 4	89.25%	92.97%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.70%	82.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.05%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.04%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.23%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.28%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.47%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.12%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.59%	96.95%
CHEMBL4302	P08183	P-glycoprotein 1	84.43%	92.98%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.68%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.07%	94.33%
CHEMBL202	P00374	Dihydrofolate reductase	82.22%	89.92%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.74%	85.49%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	81.61%	91.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.39%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.38%	91.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.29%	90.08%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.65%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.58%	97.09%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.17%	96.33%

Plants that contains it

• Gentiana lutea
• Swertia angustifolia

Cross-Links

• PubChem: 22483711
• LOTUS: LTS0002235
• wikiData: Q105176579