[6-[[17-(5-ethyl-6-methylhept-6-en-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

Details

• Internal ID: b7b6fb5d-16b3-4b29-9842-7877ec884184
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [6-[[17-(5-ethyl-6-methylhept-6-en-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]-3,4,5-trihydroxyoxan-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)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(=C)C)C)C)O)O)O
• InChI: InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,38-39,41-46,48-51,55-57H,3,8-26,28-36H2,1-2,4-7H3
• InChI Key: OYZQYQSPKPQLFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₂O₇
• Molecular Weight: 841.30 g/mol
• Exact Mass: 840.68430527 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 16.10
• Atomic LogP (AlogP): 12.58
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9231	92.31%
Caco-2	-	0.8611	86.11%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7410	74.10%
OATP2B1 inhibitior	-	0.7248	72.48%
OATP1B1 inhibitior	+	0.8591	85.91%
OATP1B3 inhibitior	+	0.8715	87.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7776	77.76%
BSEP inhibitior	+	0.9202	92.02%
P-glycoprotein inhibitior	+	0.7414	74.14%
P-glycoprotein substrate	+	0.6912	69.12%
CYP3A4 substrate	+	0.7582	75.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8151	81.51%
CYP2C9 inhibition	-	0.8312	83.12%
CYP2C19 inhibition	-	0.8035	80.35%
CYP2D6 inhibition	-	0.9260	92.60%
CYP1A2 inhibition	-	0.7818	78.18%
CYP2C8 inhibition	+	0.6918	69.18%
CYP inhibitory promiscuity	-	0.7879	78.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6967	69.67%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9067	90.67%
Skin irritation	+	0.5704	57.04%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6434	64.34%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6479	64.79%
skin sensitisation	-	0.8998	89.98%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8622	86.22%
Acute Oral Toxicity (c)	III	0.5317	53.17%
Estrogen receptor binding	+	0.8316	83.16%
Androgen receptor binding	+	0.7183	71.83%
Thyroid receptor binding	-	0.6265	62.65%
Glucocorticoid receptor binding	+	0.6006	60.06%
Aromatase binding	+	0.6020	60.20%
PPAR gamma	+	0.6415	64.15%
Honey bee toxicity	-	0.7124	71.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7023	70.23%
Fish aquatic toxicity	+	0.9940	99.40%

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	99.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.51%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.14%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	95.66%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.62%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.97%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.80%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.69%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.60%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.17%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.58%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL1871	P10275	Androgen Receptor	90.08%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.85%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	86.53%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.00%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.41%	91.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.85%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.72%	89.05%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.50%	82.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.48%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	84.07%	94.73%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.91%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.07%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.02%	97.79%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.91%	96.90%
CHEMBL2514	O95665	Neurotensin receptor 2	81.57%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.47%	95.17%
CHEMBL5028	O14672	ADAM10	81.28%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.59%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.47%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.34%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.24%	91.19%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 14311733
• LOTUS: LTS0239601
• wikiData: Q105203641