[(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexacosanoate

Details

• Internal ID: bbc3229c-4fad-4b1a-8ae5-a36d5946fc4f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexacosanoate
• InChI: InChI=1S/C57H102O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-53(58)59-52-41-42-55(8)49-40-44-56(9)48(47(5)36-35-46(4)45(2)3)39-43-57(56,10)50(49)37-38-51(55)54(52,6)7/h45,47-48,51-52H,4,11-44H2,1-3,5-10H3/t47-,48-,51-,52-,55+,56-,57+/m0/s1
• InChI Key: DCVYKZDCAVEJHM-CXDUWYADSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₂O₂
• Molecular Weight: 819.40 g/mol
• Exact Mass: 818.78798249 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 22.80
• Atomic LogP (AlogP): 18.66
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 30

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	-	0.8224	82.24%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5351	53.51%
OATP2B1 inhibitior	-	0.5641	56.41%
OATP1B1 inhibitior	+	0.6985	69.85%
OATP1B3 inhibitior	+	0.8696	86.96%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9731	97.31%
P-glycoprotein inhibitior	+	0.7499	74.99%
P-glycoprotein substrate	+	0.5221	52.21%
CYP3A4 substrate	+	0.7009	70.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7659	76.59%
CYP2C9 inhibition	-	0.8502	85.02%
CYP2C19 inhibition	+	0.7445	74.45%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	-	0.8837	88.37%
CYP2C8 inhibition	+	0.6820	68.20%
CYP inhibitory promiscuity	-	0.5483	54.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5124	51.24%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8827	88.27%
Skin irritation	-	0.5427	54.27%
Skin corrosion	-	0.9790	97.90%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6771	67.71%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5531	55.31%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5927	59.27%
Acute Oral Toxicity (c)	III	0.8338	83.38%
Estrogen receptor binding	+	0.7749	77.49%
Androgen receptor binding	+	0.7710	77.10%
Thyroid receptor binding	+	0.5132	51.32%
Glucocorticoid receptor binding	+	0.6736	67.36%
Aromatase binding	+	0.6233	62.33%
PPAR gamma	+	0.6076	60.76%
Honey bee toxicity	-	0.8030	80.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7393	73.93%
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	99.01%	96.09%
CHEMBL240	Q12809	HERG	98.90%	89.76%
CHEMBL2581	P07339	Cathepsin D	98.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.78%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.15%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.84%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.84%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	92.73%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.10%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.45%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	91.38%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.51%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.39%	97.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.94%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.72%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.39%	95.50%
CHEMBL230	P35354	Cyclooxygenase-2	89.25%	89.63%
CHEMBL5255	O00206	Toll-like receptor 4	88.63%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.33%	82.50%
CHEMBL221	P23219	Cyclooxygenase-1	87.25%	90.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.65%	91.81%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.80%	96.47%
CHEMBL2885	P07451	Carbonic anhydrase III	85.75%	87.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.51%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.90%	89.05%
CHEMBL340	P08684	Cytochrome P450 3A4	83.64%	91.19%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.80%	98.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.59%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	82.48%	93.31%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.26%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.25%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.90%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.67%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.57%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.15%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101280172
• LOTUS: LTS0152708
• wikiData: Q104975945