3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Details

• Internal ID: 2640cfce-1fa0-406d-a79b-80719550cc90
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
• InChI: InChI=1S/C35H52O15/c1-33-7-5-20-21(35(33,45)9-6-19(33)16-10-24(39)46-14-16)3-2-17-11-18(4-8-34(17,20)15-38)47-31-29(44)27(42)30(23(13-37)49-31)50-32-28(43)26(41)25(40)22(12-36)48-32/h10,15,17-23,25-32,36-37,40-45H,2-9,11-14H2,1H3
• InChI Key: OMUDOIJVTQUTCY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₅
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33062095 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -1.57
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7960	79.60%
Caco-2	-	0.8911	89.11%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	0.8696	86.96%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5258	52.58%
P-glycoprotein inhibitior	+	0.6547	65.47%
P-glycoprotein substrate	+	0.6035	60.35%
CYP3A4 substrate	+	0.7157	71.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8962	89.62%
CYP3A4 inhibition	-	0.9209	92.09%
CYP2C9 inhibition	-	0.9067	90.67%
CYP2C19 inhibition	-	0.9158	91.58%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.8984	89.84%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9407	94.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5659	56.59%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9243	92.43%
Skin irritation	-	0.5796	57.96%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7786	77.86%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9206	92.06%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4690	46.90%
Acute Oral Toxicity (c)	I	0.7451	74.51%
Estrogen receptor binding	+	0.8172	81.72%
Androgen receptor binding	+	0.8270	82.70%
Thyroid receptor binding	-	0.6388	63.88%
Glucocorticoid receptor binding	+	0.5634	56.34%
Aromatase binding	+	0.6414	64.14%
PPAR gamma	+	0.6570	65.70%
Honey bee toxicity	-	0.6482	64.82%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9579	95.79%

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	98.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.99%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.88%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.19%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.30%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.03%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.65%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	86.23%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.01%	97.36%
CHEMBL4208	P20618	Proteasome component C5	84.69%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.76%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.94%	94.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.84%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.60%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.15%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.95%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.90%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.69%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	80.24%	94.75%

Plants that contains it

• Coronilla scorpioides

Cross-Links

• PubChem: 14185718
• LOTUS: LTS0066412
• wikiData: Q105194510