[3,5-diacetyloxy-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-hydroxyoxan-2-yl]methyl octadecanoate

Details

• Internal ID: 0db37db6-a326-4505-b5d4-30a4fb2365ae
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [3,5-diacetyloxy-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-hydroxyoxan-2-yl]methyl octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)OC(=O)C)O)OC(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)OC(=O)C)O)OC(=O)C
• InChI: InChI=1S/C57H98O9/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-51(60)62-38-50-53(63-41(6)58)52(61)54(64-42(7)59)55(66-50)65-45-33-35-56(8)44(37-45)29-30-46-48-32-31-47(57(48,9)36-34-49(46)56)40(5)27-28-43(11-2)39(3)4/h29,39-40,43,45-50,52-55,61H,10-28,30-38H2,1-9H3
• InChI Key: IDNHTAQIFZKCAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₈O₉
• Molecular Weight: 927.40 g/mol
• Exact Mass: 926.72108470 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 17.30
• Atomic LogP (AlogP): 13.80
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8224	82.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8621	86.21%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9872	98.72%
P-glycoprotein inhibitior	+	0.7539	75.39%
P-glycoprotein substrate	+	0.7175	71.75%
CYP3A4 substrate	+	0.7604	76.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8805	88.05%
CYP3A4 inhibition	-	0.7269	72.69%
CYP2C9 inhibition	-	0.8274	82.74%
CYP2C19 inhibition	-	0.8809	88.09%
CYP2D6 inhibition	-	0.9171	91.71%
CYP1A2 inhibition	-	0.7728	77.28%
CYP2C8 inhibition	+	0.7002	70.02%
CYP inhibitory promiscuity	-	0.7678	76.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6335	63.35%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9024	90.24%
Skin irritation	+	0.6319	63.19%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	-	0.7328	73.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6453	64.53%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5887	58.87%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8805	88.05%
Acute Oral Toxicity (c)	III	0.7570	75.70%
Estrogen receptor binding	+	0.8267	82.67%
Androgen receptor binding	+	0.7202	72.02%
Thyroid receptor binding	-	0.5431	54.31%
Glucocorticoid receptor binding	+	0.6853	68.53%
Aromatase binding	+	0.6271	62.71%
PPAR gamma	+	0.7064	70.64%
Honey bee toxicity	-	0.7298	72.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7023	70.23%
Fish aquatic toxicity	+	0.9932	99.32%

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	99.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.11%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL240	Q12809	HERG	97.43%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.25%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	95.69%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.14%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.52%	85.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.37%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	93.88%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.77%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.73%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.43%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.44%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	90.24%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.20%	95.89%
CHEMBL1871	P10275	Androgen Receptor	88.14%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.43%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.67%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.47%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.35%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.76%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	84.03%	91.19%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.18%	92.86%
CHEMBL5028	O14672	ADAM10	82.18%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.08%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.85%	82.69%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.80%	94.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.65%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.55%	96.90%
CHEMBL4581	P52732	Kinesin-like protein 1	80.21%	93.18%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.00%	82.50%

Plants that contains it

• Pistia stratiotes

Cross-Links

• PubChem: 162947642
• LOTUS: LTS0225798
• wikiData: Q105111431