[2,3-Dimethyl-6-(3,6,8-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-2-yl] acetate

Details

• Internal ID: cea27390-78a2-4dcb-8f01-37acf9c2386d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: [2,3-dimethyl-6-(3,6,8-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-2-yl] acetate
• InChI: InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)22-10-11-25-28(22,6)15-13-26-29(7)14-12-21(32)16-23(29)24(33)17-30(25,26)34/h18-19,21-26,32-34H,8-17H2,1-7H3
• InChI Key: MFWCHZGHVGCMLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₅
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.38147475 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.49
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	-	0.7306	73.06%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7484	74.84%
OATP2B1 inhibitior	-	0.5578	55.78%
OATP1B1 inhibitior	+	0.8485	84.85%
OATP1B3 inhibitior	+	0.8020	80.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7534	75.34%
P-glycoprotein inhibitior	-	0.4599	45.99%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7312	73.12%
CYP2C9 substrate	-	0.8254	82.54%
CYP2D6 substrate	-	0.8496	84.96%
CYP3A4 inhibition	-	0.8154	81.54%
CYP2C9 inhibition	-	0.7502	75.02%
CYP2C19 inhibition	-	0.8506	85.06%
CYP2D6 inhibition	-	0.9709	97.09%
CYP1A2 inhibition	-	0.8637	86.37%
CYP2C8 inhibition	-	0.7114	71.14%
CYP inhibitory promiscuity	-	0.9076	90.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7278	72.78%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9244	92.44%
Skin irritation	+	0.6173	61.73%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.5706	57.06%
Human Ether-a-go-go-Related Gene inhibition	-	0.4489	44.89%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7936	79.36%
skin sensitisation	-	0.8222	82.22%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6894	68.94%
Acute Oral Toxicity (c)	I	0.5930	59.30%
Estrogen receptor binding	+	0.6451	64.51%
Androgen receptor binding	+	0.6602	66.02%
Thyroid receptor binding	+	0.5189	51.89%
Glucocorticoid receptor binding	+	0.5968	59.68%
Aromatase binding	+	0.6361	63.61%
PPAR gamma	+	0.5249	52.49%
Honey bee toxicity	-	0.5805	58.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9866	98.66%

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	99.36%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.87%	85.31%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.73%	97.29%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.98%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.26%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.82%	97.09%
CHEMBL236	P41143	Delta opioid receptor	89.54%	99.35%
CHEMBL340	P08684	Cytochrome P450 3A4	88.62%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.18%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.12%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.00%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.94%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	86.75%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.69%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.66%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.65%	96.77%
CHEMBL233	P35372	Mu opioid receptor	85.32%	97.93%
CHEMBL2996	Q05655	Protein kinase C delta	85.12%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.81%	95.58%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.51%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.38%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.33%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	83.95%	98.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.93%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.79%	92.86%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.48%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.92%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.71%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.63%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.54%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.35%	93.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.33%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.78%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.25%	91.07%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.59%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.18%	96.90%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.17%	89.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.13%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75233722
• LOTUS: LTS0230985
• wikiData: Q105163040