[4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

Details

• Internal ID: 955b7d62-12ac-4516-b327-f30b0335f8bd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
• IUPAC Name: [4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1C)CCC3=C4CCC(C4(CCC32)C)C(C)CCC(=C)C(C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1C)CCC3=C4CCC(C4(CCC32)C)C(C)CCC(=C)C(C)C)C
• InChI: InChI=1S/C45H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h33,35-36,38-39,41-42H,4,9-32H2,1-3,5-8H3
• InChI Key: ZIRDJYLBUQWXNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₈O₂
• Molecular Weight: 651.10 g/mol
• Exact Mass: 650.60018173 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 16.40
• Atomic LogP (AlogP): 13.98
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 20

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	-	0.7990	79.90%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5351	53.51%
OATP2B1 inhibitior	-	0.5620	56.20%
OATP1B1 inhibitior	+	0.8266	82.66%
OATP1B3 inhibitior	+	0.8696	86.96%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9695	96.95%
P-glycoprotein inhibitior	+	0.7525	75.25%
P-glycoprotein substrate	+	0.5434	54.34%
CYP3A4 substrate	+	0.7087	70.87%
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	+	0.5479	54.79%
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	-	0.8739	87.39%
Skin irritation	-	0.5427	54.27%
Skin corrosion	-	0.9790	97.90%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4877	48.77%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5205	52.05%
skin sensitisation	+	0.5531	55.31%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7382	73.82%
Acute Oral Toxicity (c)	III	0.8338	83.38%
Estrogen receptor binding	+	0.7911	79.11%
Androgen receptor binding	+	0.7629	76.29%
Thyroid receptor binding	-	0.6067	60.67%
Glucocorticoid receptor binding	+	0.6416	64.16%
Aromatase binding	+	0.5951	59.51%
PPAR gamma	+	0.6079	60.79%
Honey bee toxicity	-	0.8130	81.30%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7193	71.93%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	97.40%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.31%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	95.66%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.41%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	95.30%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	94.94%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.15%	85.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.13%	94.45%
CHEMBL233	P35372	Mu opioid receptor	93.11%	97.93%
CHEMBL5255	O00206	Toll-like receptor 4	92.80%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.63%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.84%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.69%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.44%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.05%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.48%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.87%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.75%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.88%	95.89%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.84%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.52%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.69%	95.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.56%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.23%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	85.29%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.84%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.34%	82.50%
CHEMBL325	Q13547	Histone deacetylase 1	83.89%	95.92%
CHEMBL340	P08684	Cytochrome P450 3A4	83.86%	91.19%
CHEMBL1871	P10275	Androgen Receptor	83.73%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.65%	86.33%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.57%	99.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.72%	98.33%
CHEMBL3045	P05771	Protein kinase C beta	82.49%	97.63%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.22%	91.24%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.92%	92.88%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.50%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.39%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.34%	99.23%

Plants that contains it

• Garcinia brasiliensis
• Myriophyllum verticillatum

Cross-Links

• PubChem: 14259096
• LOTUS: LTS0111284
• wikiData: Q105276981