17-[5-(2-Hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol

Details

• Internal ID: 3c6dc4b6-3e6c-4cdf-a0ec-0b02405008cc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-[5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
• SMILES (Canonical): CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)O)CCO
• SMILES (Isomeric): CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)O)CCO
• InChI: InChI=1S/C29H52O6/c1-16(2)18(10-13-30)7-6-17(3)23-24(33)25(34)26-28(23,5)12-9-22-27(4)11-8-19(31)14-20(27)21(32)15-29(22,26)35/h16-26,30-35H,6-15H2,1-5H3
• InChI Key: HFOBNNRAEFMSKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₂O₆
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.37638937 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9467	94.67%
Caco-2	-	0.7658	76.58%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5989	59.89%
OATP2B1 inhibitior	-	0.5736	57.36%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9185	91.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7650	76.50%
BSEP inhibitior	-	0.7573	75.73%
P-glycoprotein inhibitior	-	0.5647	56.47%
P-glycoprotein substrate	+	0.6183	61.83%
CYP3A4 substrate	+	0.6934	69.34%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7575	75.75%
CYP3A4 inhibition	-	0.8994	89.94%
CYP2C9 inhibition	-	0.8195	81.95%
CYP2C19 inhibition	-	0.8777	87.77%
CYP2D6 inhibition	-	0.9647	96.47%
CYP1A2 inhibition	-	0.8005	80.05%
CYP2C8 inhibition	-	0.6540	65.40%
CYP inhibitory promiscuity	-	0.9508	95.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7484	74.84%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9193	91.93%
Skin irritation	-	0.5746	57.46%
Skin corrosion	-	0.9567	95.67%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4492	44.92%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6428	64.28%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6337	63.37%
Acute Oral Toxicity (c)	III	0.6282	62.82%
Estrogen receptor binding	+	0.6288	62.88%
Androgen receptor binding	+	0.6661	66.61%
Thyroid receptor binding	+	0.5334	53.34%
Glucocorticoid receptor binding	+	0.6583	65.83%
Aromatase binding	+	0.6353	63.53%
PPAR gamma	+	0.5593	55.93%
Honey bee toxicity	-	0.7903	79.03%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9059	90.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	97.24%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.54%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.58%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.67%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.17%	95.58%
CHEMBL2996	Q05655	Protein kinase C delta	90.99%	97.79%
CHEMBL204	P00734	Thrombin	90.74%	96.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.76%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.67%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.46%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.42%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	88.17%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	85.78%	98.03%
CHEMBL4040	P28482	MAP kinase ERK2	85.56%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	84.64%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.34%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.08%	92.86%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.88%	96.03%
CHEMBL237	P41145	Kappa opioid receptor	83.60%	98.10%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.06%	92.50%
CHEMBL233	P35372	Mu opioid receptor	81.95%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.72%	89.05%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.52%	95.00%
CHEMBL206	P03372	Estrogen receptor alpha	80.98%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.98%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.97%	92.78%
CHEMBL4581	P52732	Kinesin-like protein 1	80.86%	93.18%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	80.86%	95.42%
CHEMBL220	P22303	Acetylcholinesterase	80.53%	94.45%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.42%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.38%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.32%	97.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.19%	93.99%
CHEMBL268	P43235	Cathepsin K	80.08%	96.85%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72967943
• LOTUS: LTS0188246
• wikiData: Q105027416