3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-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: dd00ef5c-3cd9-4e54-ac14-f5a399843644
• 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-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-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/c1-15-30(50-32-28(43)26(41)25(40)22(12-36)49-32)27(42)29(44)31(47-15)48-18-5-7-34(14-37)17(10-18)3-4-20-24(34)21(38)11-33(2)19(6-8-35(20,33)45)16-9-23(39)46-13-16/h9,14-15,17-22,24-32,36,38,40-45H,3-8,10-13H2,1-2H3
• InChI Key: GRHVHJOALYNPBX-UHFFFAOYSA-N
• Popularity: 0 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: -2.00
• Atomic LogP (AlogP): -1.57
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7963	79.63%
Caco-2	-	0.8890	88.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8579	85.79%
OATP2B1 inhibitior	-	0.8709	87.09%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5690	56.90%
P-glycoprotein inhibitior	+	0.6612	66.12%
P-glycoprotein substrate	+	0.6338	63.38%
CYP3A4 substrate	+	0.7231	72.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8962	89.62%
CYP3A4 inhibition	-	0.8731	87.31%
CYP2C9 inhibition	-	0.9132	91.32%
CYP2C19 inhibition	-	0.9341	93.41%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9128	91.28%
CYP2C8 inhibition	+	0.5573	55.73%
CYP inhibitory promiscuity	-	0.9382	93.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5864	58.64%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9265	92.65%
Skin irritation	-	0.5515	55.15%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7627	76.27%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6538	65.38%
skin sensitisation	-	0.9252	92.52%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5934	59.34%
Acute Oral Toxicity (c)	I	0.8538	85.38%
Estrogen receptor binding	+	0.8257	82.57%
Androgen receptor binding	+	0.8116	81.16%
Thyroid receptor binding	-	0.6593	65.93%
Glucocorticoid receptor binding	+	0.6015	60.15%
Aromatase binding	+	0.6688	66.88%
PPAR gamma	+	0.6887	68.87%
Honey bee toxicity	-	0.6451	64.51%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9644	96.44%

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	99.20%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.25%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.74%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.49%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.66%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.95%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	92.72%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.82%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.17%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.73%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.74%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.79%	94.75%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.53%	91.38%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.55%	81.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.05%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.72%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.82%	92.86%

Plants that contains it

• Crossopetalum gaumeri

Cross-Links

• PubChem: 85184450
• LOTUS: LTS0256708
• wikiData: Q105015971