[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 071abe01-c1d2-4c65-8313-c6174d6fcca6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
• IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,9,19-20,22-27H,8,10-18H2,1-6H3/b9-7+/t20-,22-,23-,24-,25+,26-,27-,28-,29-/m0/s1
• InChI Key: MKXSKHIWDVLLCX-OBUQZAIXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.365430770 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 7.82
• 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	-	0.5425	54.25%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5321	53.21%
OATP2B1 inhibitior	-	0.7207	72.07%
OATP1B1 inhibitior	+	0.8126	81.26%
OATP1B3 inhibitior	-	0.2868	28.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8025	80.25%
P-glycoprotein inhibitior	+	0.6739	67.39%
P-glycoprotein substrate	-	0.7243	72.43%
CYP3A4 substrate	+	0.7433	74.33%
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	-	0.7047	70.47%
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	-	0.9364	93.64%
Skin irritation	+	0.5167	51.67%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6893	68.93%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6272	62.72%
skin sensitisation	+	0.6611	66.11%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7789	77.89%
Acute Oral Toxicity (c)	III	0.8786	87.86%
Estrogen receptor binding	+	0.8680	86.80%
Androgen receptor binding	+	0.6919	69.19%
Thyroid receptor binding	-	0.5449	54.49%
Glucocorticoid receptor binding	+	0.7098	70.98%
Aromatase binding	-	0.4901	49.01%
PPAR gamma	+	0.6462	64.62%
Honey bee toxicity	-	0.6272	62.72%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
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	98.56%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.72%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.10%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.46%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	92.10%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.53%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.35%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.26%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.09%	82.69%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.69%	95.71%
CHEMBL236	P41143	Delta opioid receptor	90.65%	99.35%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.23%	89.05%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.46%	85.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.09%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.08%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.50%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.28%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.73%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.68%	97.29%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.48%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.04%	96.47%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.46%	96.09%
CHEMBL202	P00374	Dihydrofolate reductase	82.95%	89.92%
CHEMBL2996	Q05655	Protein kinase C delta	82.92%	97.79%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.82%	82.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.67%	92.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.63%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.11%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.72%	95.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.46%	91.07%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.44%	97.50%
CHEMBL204	P00734	Thrombin	81.13%	96.01%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.73%	89.50%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.42%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.31%	95.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163189806
• LOTUS: LTS0208330
• wikiData: Q105166305