[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: a6da0733-7e84-4dfd-8c11-f94001e14f93
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
• IUPAC Name: [(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
• InChI: InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)26-13-14-27-25-11-9-21-17-22(30-20(4)29)10-12-23(21)24(25)15-16-28(26,27)5/h6,8,18-19,21-27H,7,9-17H2,1-5H3/b8-6-/t19-,21-,22-,23-,24+,25+,26-,27+,28+/m0/s1
• InChI Key: UCACJVAPKGZMLE-NEXQQKDZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₂
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.349780706 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 7.43
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5382	53.82%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5321	53.21%
OATP2B1 inhibitior	-	0.7302	73.02%
OATP1B1 inhibitior	+	0.8500	85.00%
OATP1B3 inhibitior	-	0.2868	28.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.5875	58.75%
P-glycoprotein inhibitior	+	0.6114	61.14%
P-glycoprotein substrate	-	0.7104	71.04%
CYP3A4 substrate	+	0.7400	74.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.9038	90.38%
CYP2C9 inhibition	-	0.9236	92.36%
CYP2C19 inhibition	+	0.5997	59.97%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	-	0.9397	93.97%
CYP2C8 inhibition	-	0.6804	68.04%
CYP inhibitory promiscuity	-	0.7976	79.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5732	57.32%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.9445	94.45%
Skin irritation	+	0.5167	51.67%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	-	0.6781	67.81%
Human Ether-a-go-go-Related Gene inhibition	+	0.7205	72.05%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6066	60.66%
skin sensitisation	+	0.6611	66.11%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6874	68.74%
Acute Oral Toxicity (c)	III	0.8786	87.86%
Estrogen receptor binding	+	0.8612	86.12%
Androgen receptor binding	+	0.6677	66.77%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7052	70.52%
Aromatase binding	+	0.5330	53.30%
PPAR gamma	+	0.5988	59.88%
Honey bee toxicity	-	0.5394	53.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5745	57.45%
Fish aquatic toxicity	+	0.9953	99.53%

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	98.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.96%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.27%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.54%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.51%	85.31%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.19%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.28%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.68%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	90.19%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	90.02%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.81%	82.69%
CHEMBL236	P41143	Delta opioid receptor	89.43%	99.35%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.21%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.78%	95.58%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.31%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.31%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.76%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.55%	92.86%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.91%	95.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.58%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.45%	97.29%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.70%	95.71%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.63%	92.12%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.44%	89.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.10%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.45%	97.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.08%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.65%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.24%	100.00%
CHEMBL5028	O14672	ADAM10	82.22%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.21%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.59%	89.50%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.53%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.43%	91.07%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.40%	100.00%
CHEMBL202	P00374	Dihydrofolate reductase	81.35%	89.92%
CHEMBL2996	Q05655	Protein kinase C delta	80.68%	97.79%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163057479
• LOTUS: LTS0273700
• wikiData: Q105269769