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

Details

• Internal ID: c9fe2256-af02-4a68-9e3e-580b23eee947
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [3,4,5-triacetyloxy-6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C57H96O10/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-51(61)62-37-50-52(63-40(6)58)53(64-41(7)59)54(65-42(8)60)55(67-50)66-45-32-34-56(9)44(36-45)28-29-46-48-31-30-47(57(48,10)35-33-49(46)56)39(5)26-27-43(12-2)38(3)4/h28,38-39,43,45-50,52-55H,11-27,29-37H2,1-10H3
• InChI Key: JBZURISFBWQCNL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₆O₁₀
• Molecular Weight: 941.40 g/mol
• Exact Mass: 940.70034925 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 16.80
• Atomic LogP (AlogP): 13.59
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	-	0.8549	85.49%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8021	80.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8586	85.86%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9955	99.55%
P-glycoprotein inhibitior	+	0.7610	76.10%
P-glycoprotein substrate	+	0.6770	67.70%
CYP3A4 substrate	+	0.7596	75.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8830	88.30%
CYP3A4 inhibition	-	0.7863	78.63%
CYP2C9 inhibition	-	0.8174	81.74%
CYP2C19 inhibition	-	0.8399	83.99%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.8401	84.01%
CYP2C8 inhibition	+	0.7083	70.83%
CYP inhibitory promiscuity	-	0.6673	66.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.5126	51.26%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6975	69.75%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5887	58.87%
skin sensitisation	-	0.8568	85.68%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8643	86.43%
Acute Oral Toxicity (c)	III	0.6428	64.28%
Estrogen receptor binding	+	0.8278	82.78%
Androgen receptor binding	+	0.7308	73.08%
Thyroid receptor binding	-	0.5237	52.37%
Glucocorticoid receptor binding	+	0.6955	69.55%
Aromatase binding	+	0.6414	64.14%
PPAR gamma	+	0.7356	73.56%
Honey bee toxicity	-	0.7357	73.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7223	72.23%
Fish aquatic toxicity	+	0.9950	99.50%

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	99.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.01%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.63%	98.95%
CHEMBL240	Q12809	HERG	98.09%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.35%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.27%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	95.89%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.10%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.82%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.73%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.51%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	92.47%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.79%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.63%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.28%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	89.16%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.65%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.16%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.74%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.95%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.95%	94.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.68%	82.69%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.17%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.17%	95.17%
CHEMBL1871	P10275	Androgen Receptor	84.09%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.05%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.12%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	82.76%	94.73%
CHEMBL5028	O14672	ADAM10	82.58%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.41%	97.50%
CHEMBL4581	P52732	Kinesin-like protein 1	81.84%	93.18%

Plants that contains it

• Mentha longifolia

Cross-Links

• PubChem: 14520956
• LOTUS: LTS0189473
• wikiData: Q105124668