[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

Details

• Internal ID: 947fb443-82b9-40fc-bcf7-38bd8370e2a1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
• InChI: InChI=1S/C44H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33,35,37-41H,4,8-23,25-32H2,1-3,5-7H3
• InChI Key: SLMFVDFOPBJJIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₆O₂
• Molecular Weight: 637.10 g/mol
• Exact Mass: 636.58453166 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 16.50
• Atomic LogP (AlogP): 13.59
• 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	-	0.8053	80.53%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5351	53.51%
OATP2B1 inhibitior	-	0.5617	56.17%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.8696	86.96%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9751	97.51%
P-glycoprotein inhibitior	+	0.7514	75.14%
P-glycoprotein substrate	+	0.6446	64.46%
CYP3A4 substrate	+	0.7452	74.52%
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	+	0.6381	63.81%
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	-	0.8861	88.61%
Skin irritation	-	0.5427	54.27%
Skin corrosion	-	0.9790	97.90%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4278	42.78%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5037	50.37%
skin sensitisation	+	0.5531	55.31%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7363	73.63%
Acute Oral Toxicity (c)	III	0.8338	83.38%
Estrogen receptor binding	+	0.8089	80.89%
Androgen receptor binding	+	0.6988	69.88%
Thyroid receptor binding	-	0.6211	62.11%
Glucocorticoid receptor binding	+	0.5922	59.22%
Aromatase binding	-	0.4851	48.51%
PPAR gamma	+	0.5987	59.87%
Honey bee toxicity	-	0.8089	80.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7238	72.38%
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
CHEMBL240	Q12809	HERG	99.46%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.08%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.29%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.75%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.63%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.58%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	92.29%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.28%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.69%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.03%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	90.55%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.26%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.72%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.35%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.45%	94.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.40%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.26%	97.29%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.73%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.69%	90.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.61%	89.05%
CHEMBL1871	P10275	Androgen Receptor	85.20%	96.43%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.87%	91.81%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.76%	96.47%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.49%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.11%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.80%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.76%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.61%	95.17%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.56%	94.97%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.69%	94.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.42%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.38%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	80.33%	98.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75587717
• LOTUS: LTS0270697
• wikiData: Q105255432