Certonardoside B3

Details

• Internal ID: cc3b63c9-6633-41d7-8525-94da4d083a3a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-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-3,6,15-triol
• InChI: InChI=1S/C41H70O12/c1-21(2)23(12-15-50-39-37(34(46)31(19-42)52-39)53-38-36(49-7)35(47)32(48-6)20-51-38)9-8-22(3)27-18-30(45)33-25-17-29(44)28-16-24(43)10-13-40(28,4)26(25)11-14-41(27,33)5/h8-9,21-39,42-47H,10-20H2,1-7H3/b9-8+/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-,41-/m1/s1
• InChI Key: HSNWVAHNEQGZIV-AQSONEIXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₀O₁₂
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.48672766 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 13

Synonyms

• CHEMBL504372

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7682	76.82%
Caco-2	-	0.8716	87.16%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8268	82.68%
OATP1B3 inhibitior	+	0.9174	91.74%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7432	74.32%
P-glycoprotein inhibitior	+	0.7191	71.91%
P-glycoprotein substrate	+	0.6564	65.64%
CYP3A4 substrate	+	0.7549	75.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.9018	90.18%
CYP2C9 inhibition	-	0.8789	87.89%
CYP2C19 inhibition	-	0.8785	87.85%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.9315	93.15%
CYP2C8 inhibition	+	0.6821	68.21%
CYP inhibitory promiscuity	-	0.9094	90.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5722	57.22%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9194	91.94%
Skin irritation	-	0.6868	68.68%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.6226	62.26%
Human Ether-a-go-go-Related Gene inhibition	+	0.6986	69.86%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6171	61.71%
skin sensitisation	-	0.9124	91.24%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7687	76.87%
Acute Oral Toxicity (c)	I	0.7177	71.77%
Estrogen receptor binding	+	0.7895	78.95%
Androgen receptor binding	+	0.6998	69.98%
Thyroid receptor binding	-	0.5554	55.54%
Glucocorticoid receptor binding	+	0.5445	54.45%
Aromatase binding	+	0.6452	64.52%
PPAR gamma	+	0.7118	71.18%
Honey bee toxicity	-	0.5594	55.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8116	81.16%

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	97.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.33%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.08%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.98%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.58%	97.25%
CHEMBL204	P00734	Thrombin	95.13%	96.01%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	94.94%	92.88%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.96%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	92.95%	95.93%
CHEMBL237	P41145	Kappa opioid receptor	92.80%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.95%	96.61%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.90%	94.23%
CHEMBL242	Q92731	Estrogen receptor beta	89.70%	98.35%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.14%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.59%	89.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.17%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.17%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.08%	95.89%
CHEMBL3820	P35557	Hexokinase type IV	85.77%	91.96%
CHEMBL2581	P07339	Cathepsin D	85.57%	98.95%
CHEMBL1871	P10275	Androgen Receptor	85.35%	96.43%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.30%	96.21%
CHEMBL4581	P52732	Kinesin-like protein 1	85.07%	93.18%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.88%	98.75%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	84.83%	92.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.74%	97.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.70%	97.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.53%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.04%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.03%	91.03%
CHEMBL236	P41143	Delta opioid receptor	81.95%	99.35%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.91%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.45%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	81.43%	94.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.43%	97.47%
CHEMBL5028	O14672	ADAM10	81.28%	97.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.16%	92.78%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.09%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.53%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.19%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.09%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44566725
• LOTUS: LTS0053300
• wikiData: Q105033159