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

Details

• Internal ID: f8fd6963-1959-4cb1-996a-c09d646ffe0d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
• SMILES (Canonical): CCC(CC(C(C)C1CCC2C1(CCC3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)C)O)C(C)C
• SMILES (Isomeric): CCC(CC(C(C)C1CCC2C1(CCC3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)C)O)C(C)C
• InChI: InChI=1S/C29H52O5/c1-7-18(16(2)3)12-24(31)17(4)21-8-9-22-20-14-26(33)29(34)15-19(30)13-25(32)28(29,6)23(20)10-11-27(21,22)5/h16-26,30-34H,7-15H2,1-6H3
• InChI Key: SENGWVUFOJLNFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₂O₅
• Molecular Weight: 480.70 g/mol
• Exact Mass: 480.38147475 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9743	97.43%
Caco-2	-	0.7444	74.44%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4665	46.65%
OATP2B1 inhibitior	-	0.5783	57.83%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6645	66.45%
P-glycoprotein inhibitior	-	0.6164	61.64%
P-glycoprotein substrate	+	0.6549	65.49%
CYP3A4 substrate	+	0.7001	70.01%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.7294	72.94%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.8426	84.26%
CYP2C19 inhibition	-	0.7751	77.51%
CYP2D6 inhibition	-	0.9507	95.07%
CYP1A2 inhibition	-	0.8176	81.76%
CYP2C8 inhibition	+	0.4442	44.42%
CYP inhibitory promiscuity	-	0.8972	89.72%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7165	71.65%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9287	92.87%
Skin irritation	+	0.5167	51.67%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.7044	70.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.4091	40.91%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5816	58.16%
skin sensitisation	-	0.7574	75.74%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9273	92.73%
Acute Oral Toxicity (c)	III	0.4046	40.46%
Estrogen receptor binding	+	0.7368	73.68%
Androgen receptor binding	+	0.7879	78.79%
Thyroid receptor binding	+	0.5516	55.16%
Glucocorticoid receptor binding	+	0.6664	66.64%
Aromatase binding	+	0.6228	62.28%
PPAR gamma	-	0.4889	48.89%
Honey bee toxicity	-	0.7679	76.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9715	97.15%

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	99.25%	97.25%
CHEMBL206	P03372	Estrogen receptor alpha	98.28%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	97.87%	95.93%
CHEMBL242	Q92731	Estrogen receptor beta	97.08%	98.35%
CHEMBL221	P23219	Cyclooxygenase-1	96.78%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.97%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.33%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.32%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.86%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.60%	96.95%
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.01%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.20%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.13%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	87.88%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.21%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.96%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.29%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.06%	98.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.57%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.96%	89.50%
CHEMBL3837	P07711	Cathepsin L	84.43%	96.61%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.28%	96.61%
CHEMBL1871	P10275	Androgen Receptor	84.23%	96.43%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.20%	85.31%
CHEMBL268	P43235	Cathepsin K	84.11%	96.85%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.68%	95.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.64%	95.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.28%	89.05%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.31%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.13%	95.89%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.00%	95.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.72%	94.78%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.70%	95.36%
CHEMBL237	P41145	Kappa opioid receptor	80.67%	98.10%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.37%	87.16%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.08%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75021374
• LOTUS: LTS0011559
• wikiData: Q105251354