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

Details

• Internal ID: 2e042398-d9fd-4373-b973-8a6469f0f849
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4=CCC3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4=CCC3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O
• InChI: InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h26,35-39,41-44,46-49,53-55H,8-25,27-34H2,1-7H3
• InChI Key: CNNRVUWXRMXXQS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₉₀O₇
• Molecular Weight: 815.30 g/mol
• Exact Mass: 814.66865521 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 14.80
• Atomic LogP (AlogP): 11.88
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	-	0.8565	85.65%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8291	82.91%
OATP2B1 inhibitior	-	0.7245	72.45%
OATP1B1 inhibitior	+	0.8316	83.16%
OATP1B3 inhibitior	+	0.8305	83.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	+	0.8775	87.75%
P-glycoprotein inhibitior	+	0.7288	72.88%
P-glycoprotein substrate	+	0.6011	60.11%
CYP3A4 substrate	+	0.7281	72.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8585	85.85%
CYP2C9 inhibition	-	0.7605	76.05%
CYP2C19 inhibition	-	0.8202	82.02%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	-	0.7844	78.44%
CYP2C8 inhibition	+	0.5461	54.61%
CYP inhibitory promiscuity	-	0.7486	74.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6813	68.13%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9063	90.63%
Skin irritation	+	0.4939	49.39%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6455	64.55%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5956	59.56%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8461	84.61%
Acute Oral Toxicity (c)	III	0.6283	62.83%
Estrogen receptor binding	+	0.8274	82.74%
Androgen receptor binding	+	0.6213	62.13%
Thyroid receptor binding	-	0.6133	61.33%
Glucocorticoid receptor binding	+	0.5671	56.71%
Aromatase binding	+	0.5903	59.03%
PPAR gamma	+	0.6471	64.71%
Honey bee toxicity	-	0.7874	78.74%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6623	66.23%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.01%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.42%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	94.91%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.55%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.50%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.47%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.28%	92.86%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.24%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.89%	85.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.76%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.56%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.28%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.94%	95.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.75%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.67%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.53%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	85.87%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.76%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.73%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.40%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.70%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	83.79%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.78%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.86%	92.62%
CHEMBL2514	O95665	Neurotensin receptor 2	82.80%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.92%	82.69%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.33%	96.90%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.31%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.07%	94.33%
CHEMBL1871	P10275	Androgen Receptor	80.09%	96.43%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 12960496
• LOTUS: LTS0015157
• wikiData: Q104966098