[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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] icosanoate

Details

• Internal ID: 6660bb4f-1718-4bcf-9016-184015ddd8bb
• 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-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] icosanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)CO
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)CO
• InChI: InChI=1S/C55H98O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(57)62-52-48(38-56)61-53(51(59)50(52)58)60-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h29,39-41,43-48,50-53,56,58-59H,8-28,30-38H2,1-7H3
• InChI Key: CBLYMGCSIKNWSM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₈O₇
• Molecular Weight: 871.40 g/mol
• Exact Mass: 870.73125546 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 17.30
• Atomic LogP (AlogP): 13.44
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9510	95.10%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7889	78.89%
OATP2B1 inhibitior	-	0.7237	72.37%
OATP1B1 inhibitior	+	0.8692	86.92%
OATP1B3 inhibitior	+	0.8811	88.11%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8763	87.63%
P-glycoprotein inhibitior	+	0.7321	73.21%
P-glycoprotein substrate	+	0.7060	70.60%
CYP3A4 substrate	+	0.7525	75.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.7445	74.45%
CYP2C9 inhibition	-	0.8190	81.90%
CYP2C19 inhibition	-	0.8439	84.39%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	-	0.6713	67.13%
CYP2C8 inhibition	+	0.6604	66.04%
CYP inhibitory promiscuity	-	0.7751	77.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6137	61.37%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9060	90.60%
Skin irritation	+	0.5635	56.35%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.8328	83.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.3668	36.68%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6581	65.81%
skin sensitisation	-	0.8862	88.62%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8413	84.13%
Acute Oral Toxicity (c)	III	0.7450	74.50%
Estrogen receptor binding	+	0.8209	82.09%
Androgen receptor binding	+	0.7502	75.02%
Thyroid receptor binding	-	0.6071	60.71%
Glucocorticoid receptor binding	+	0.5416	54.16%
Aromatase binding	+	0.5750	57.50%
PPAR gamma	+	0.6607	66.07%
Honey bee toxicity	-	0.7410	74.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5918	59.18%
Fish aquatic toxicity	+	0.9845	98.45%

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	99.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.78%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.28%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.63%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	94.96%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.65%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.04%	85.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.37%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	92.18%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.97%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.73%	92.86%
CHEMBL220	P22303	Acetylcholinesterase	91.44%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.09%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	89.88%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.79%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.97%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.84%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.59%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.53%	91.24%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.06%	94.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.24%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	84.29%	93.18%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.21%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	83.41%	95.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.78%	97.29%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.29%	82.50%
CHEMBL237	P41145	Kappa opioid receptor	81.94%	98.10%
CHEMBL5028	O14672	ADAM10	81.71%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.92%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.79%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.76%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.31%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.17%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162917154
• LOTUS: LTS0227837
• wikiData: Q104952504