17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15,16-pentol

Details

• Internal ID: 2a5af4bd-c28a-4a3d-9f71-a502265b3090
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15,16-pentol
• InChI: InChI=1S/C35H60O10/c1-17(2)19(11-14-44-33-32(42)29(39)24(43-6)16-45-33)8-7-18(3)25-30(40)31(41)26-20-15-23(37)27-28(38)22(36)10-13-34(27,4)21(20)9-12-35(25,26)5/h7-8,17-33,36-42H,9-16H2,1-6H3
• InChI Key: AQSAEJUKTYNCIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₀O₁₀
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.41864811 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6771	67.71%
Caco-2	-	0.8495	84.95%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6917	69.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8675	86.75%
OATP1B3 inhibitior	+	0.8979	89.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7518	75.18%
P-glycoprotein inhibitior	+	0.6537	65.37%
P-glycoprotein substrate	+	0.5713	57.13%
CYP3A4 substrate	+	0.7504	75.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8287	82.87%
CYP3A4 inhibition	-	0.9429	94.29%
CYP2C9 inhibition	-	0.8533	85.33%
CYP2C19 inhibition	-	0.8216	82.16%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	-	0.8802	88.02%
CYP2C8 inhibition	+	0.6092	60.92%
CYP inhibitory promiscuity	-	0.9501	95.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6957	69.57%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9313	93.13%
Skin irritation	-	0.6901	69.01%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.6048	60.48%
Human Ether-a-go-go-Related Gene inhibition	+	0.6707	67.07%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6481	64.81%
skin sensitisation	-	0.8982	89.82%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8576	85.76%
Acute Oral Toxicity (c)	I	0.5471	54.71%
Estrogen receptor binding	+	0.7142	71.42%
Androgen receptor binding	+	0.6246	62.46%
Thyroid receptor binding	-	0.5818	58.18%
Glucocorticoid receptor binding	+	0.5661	56.61%
Aromatase binding	+	0.5976	59.76%
PPAR gamma	+	0.6165	61.65%
Honey bee toxicity	-	0.5367	53.67%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8971	89.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.62%	96.77%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.40%	95.58%
CHEMBL204	P00734	Thrombin	95.15%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.34%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.35%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL3820	P35557	Hexokinase type IV	90.27%	91.96%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.88%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.21%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.59%	95.71%
CHEMBL242	Q92731	Estrogen receptor beta	87.57%	98.35%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.97%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.06%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.46%	97.25%
CHEMBL3714531	Q6P988	Palmitoleoyl-protein carboxylesterase NOTUM	85.25%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.69%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.40%	96.47%
CHEMBL4302	P08183	P-glycoprotein 1	84.39%	92.98%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.33%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.10%	92.62%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.84%	92.50%
CHEMBL206	P03372	Estrogen receptor alpha	83.79%	97.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.05%	89.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.81%	95.36%
CHEMBL1871	P10275	Androgen Receptor	81.57%	96.43%
CHEMBL5028	O14672	ADAM10	81.45%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.27%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.19%	89.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.02%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.87%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.48%	96.21%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.47%	94.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.30%	92.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.11%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72764447
• LOTUS: LTS0094123
• wikiData: Q104917027