[2-[[17-(5-ethyl-6-methylhept-3-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]-4,5-dihydroxyoxan-3-yl] tetracosanoate

Details

• Internal ID: 7ad01d67-bc1f-4918-9b4b-97c00591d64a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [2-[[17-(5-ethyl-6-methylhept-3-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]-4,5-dihydroxyoxan-3-yl] tetracosanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(C(COC1OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)C=CC(CC)C(C)C)C)C)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(C(COC1OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)C=CC(CC)C(C)C)C)C)O)O
• InChI: InChI=1S/C58H102O6/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-53(60)64-55-54(61)52(59)42-62-56(55)63-47-37-39-57(6)46(41-47)33-34-48-50-36-35-49(58(50,7)40-38-51(48)57)44(5)31-32-45(9-2)43(3)4/h31-33,43-45,47-52,54-56,59,61H,8-30,34-42H2,1-7H3
• InChI Key: BGRNFVBVVITQRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₂O₆
• Molecular Weight: 895.40 g/mol
• Exact Mass: 894.76764097 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 19.30
• Atomic LogP (AlogP): 15.42
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.8556	85.56%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8266	82.66%
OATP2B1 inhibitior	-	0.5870	58.70%
OATP1B1 inhibitior	+	0.8540	85.40%
OATP1B3 inhibitior	+	0.9135	91.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7818	78.18%
BSEP inhibitior	+	0.9382	93.82%
P-glycoprotein inhibitior	+	0.7462	74.62%
P-glycoprotein substrate	+	0.7420	74.20%
CYP3A4 substrate	+	0.7511	75.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.7624	76.24%
CYP2C9 inhibition	-	0.7683	76.83%
CYP2C19 inhibition	-	0.8761	87.61%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.8144	81.44%
CYP2C8 inhibition	+	0.6981	69.81%
CYP inhibitory promiscuity	-	0.8929	89.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9049	90.49%
Skin irritation	+	0.5155	51.55%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6878	68.78%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5340	53.40%
skin sensitisation	-	0.8669	86.69%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9405	94.05%
Acute Oral Toxicity (c)	III	0.4927	49.27%
Estrogen receptor binding	+	0.8182	81.82%
Androgen receptor binding	+	0.7414	74.14%
Thyroid receptor binding	-	0.5686	56.86%
Glucocorticoid receptor binding	+	0.6034	60.34%
Aromatase binding	+	0.5630	56.30%
PPAR gamma	+	0.6639	66.39%
Honey bee toxicity	-	0.7416	74.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7203	72.03%
Fish aquatic toxicity	+	0.9878	98.78%

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	99.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.32%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.70%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.30%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.47%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	94.45%	92.50%
CHEMBL299	P17252	Protein kinase C alpha	94.13%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.47%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	93.39%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.95%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.54%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.92%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.60%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.92%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.69%	90.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.36%	85.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.35%	96.77%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.80%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.34%	100.00%
CHEMBL325	Q13547	Histone deacetylase 1	87.94%	95.92%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.33%	92.88%
CHEMBL2996	Q05655	Protein kinase C delta	86.73%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.43%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.38%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.39%	82.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.37%	85.94%
CHEMBL5028	O14672	ADAM10	84.89%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.62%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.06%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.35%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.22%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.47%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.25%	86.33%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.34%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	80.07%	98.59%

Plants that contains it

• Asparagus adscendens

Cross-Links

• PubChem: 163045666
• LOTUS: LTS0264893
• wikiData: Q104935703