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

Details

• Internal ID: 7a194c59-a76d-40db-a397-94757444671f
• 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-5,14-dihydroxy-13-methyl-17-(2-oxo-3H-furan-4-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• InChI: InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h14-16,18-22,24-31,36,39-45H,3-13H2,1-2H3
• InChI Key: BHWKWRJEHRYZOO-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: -2.30
• Atomic LogP (AlogP): -1.08
• 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	+	0.8574	85.74%
Caco-2	-	0.8882	88.82%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8632	86.32%
OATP2B1 inhibitior	-	0.8723	87.23%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5828	58.28%
P-glycoprotein inhibitior	+	0.6743	67.43%
P-glycoprotein substrate	-	0.5158	51.58%
CYP3A4 substrate	+	0.7164	71.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8846	88.46%
CYP3A4 inhibition	-	0.8216	82.16%
CYP2C9 inhibition	-	0.9024	90.24%
CYP2C19 inhibition	-	0.9449	94.49%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.9169	91.69%
CYP2C8 inhibition	+	0.6232	62.32%
CYP inhibitory promiscuity	-	0.9205	92.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5897	58.97%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9246	92.46%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	+	0.5030	50.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.8114	81.14%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.7709	77.09%
skin sensitisation	-	0.9250	92.50%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8091	80.91%
Acute Oral Toxicity (c)	I	0.8635	86.35%
Estrogen receptor binding	+	0.8264	82.64%
Androgen receptor binding	+	0.7736	77.36%
Thyroid receptor binding	-	0.6425	64.25%
Glucocorticoid receptor binding	+	0.6038	60.38%
Aromatase binding	+	0.6800	68.00%
PPAR gamma	+	0.6683	66.83%
Honey bee toxicity	-	0.7280	72.80%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9712	97.12%

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	98.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.48%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.25%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.16%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.57%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.33%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.61%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.51%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	86.38%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.61%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.59%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.97%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.78%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.71%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.50%	95.50%

Plants that contains it

• Convallaria keiskei

Cross-Links

• PubChem: 3649385
• NPASS: NPC309183