[(3S,8S,10S,13R,14S,15R,17S)-3-[(2S,4S,5S)-2-[[(3S,4S,6R)-6-[(3S,4R,6R)-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-[1-(3-methylbutanoyloxy)ethyl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate

Details

• Internal ID: 650a6987-a2aa-41ce-b481-0fd209019dbf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,10S,13R,14S,15R,17S)-3-[(2S,4S,5S)-2-[[(3S,4S,6R)-6-[(3S,4R,6R)-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-[1-(3-methylbutanoyloxy)ethyl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate
• InChI: InChI=1S/C51H78O21/c1-24(2)18-36(54)66-25(3)30-20-35(69-45(62)27-10-8-7-9-11-27)50(64)48(30,6)16-14-34-47(5)15-13-29(19-28(47)12-17-49(34,50)63)71-51(44(61)41(59)38(56)32(22-52)72-51)65-23-33-39(57)40(58)42(60)46(68-33)70-43-26(4)67-37(55)21-31(43)53/h7-11,24-26,28-35,37-44,46,52-53,55-61,63-64H,12-23H2,1-6H3/t25?,26?,28?,29-,30+,31+,32?,33?,34?,35+,37+,38+,39+,40-,41-,42?,43+,44?,46+,47-,48+,49-,50+,51-/m0/s1
• InChI Key: FYFGTKMAFSJXSY-UBLXXGHNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₈O₂₁
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.50355949 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 21
• H-Bond Donor: 11
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7229	72.29%
Caco-2	-	0.8730	87.30%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7837	78.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8026	80.26%
OATP1B3 inhibitior	+	0.8757	87.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9504	95.04%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.7680	76.80%
CYP3A4 substrate	+	0.7491	74.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.6988	69.88%
CYP2C9 inhibition	-	0.8605	86.05%
CYP2C19 inhibition	-	0.8598	85.98%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.8712	87.12%
CYP2C8 inhibition	+	0.7893	78.93%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6546	65.46%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.7293	72.93%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7926	79.26%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	-	0.9233	92.33%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8064	80.64%
Acute Oral Toxicity (c)	III	0.3939	39.39%
Estrogen receptor binding	+	0.8183	81.83%
Androgen receptor binding	+	0.7529	75.29%
Thyroid receptor binding	+	0.6231	62.31%
Glucocorticoid receptor binding	+	0.7759	77.59%
Aromatase binding	+	0.5519	55.19%
PPAR gamma	+	0.8181	81.81%
Honey bee toxicity	-	0.6412	64.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9613	96.13%

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	97.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.19%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	94.33%	90.17%
CHEMBL5028	O14672	ADAM10	93.86%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	93.39%	94.23%
CHEMBL4302	P08183	P-glycoprotein 1	92.81%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.50%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.29%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.99%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.57%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.25%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.00%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.94%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.93%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.82%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.44%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.96%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.17%	95.83%
CHEMBL226	P30542	Adenosine A1 receptor	83.42%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.35%	94.08%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.30%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.18%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.00%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162902917
• LOTUS: LTS0082670
• wikiData: Q105004447