[3,4,5-trihydroxy-6-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: 2cde6415-ac43-4b8e-8996-8f934e845eeb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4CC3)CC(C5C(C)C(CC=C(C)C)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4CC3)CC(C5C(C)C(CC=C(C)C)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)O)O)O
• InChI: InChI=1S/C41H68O14/c1-18(2)8-11-27(44)19(3)31-28(53-39-37(50)35(48)33(46)29(54-39)17-51-21(5)42)16-26-24-10-9-22-14-23(43)15-30(41(22,7)25(24)12-13-40(26,31)6)55-38-36(49)34(47)32(45)20(4)52-38/h8,19-20,22-39,43-50H,9-17H2,1-7H3
• InChI Key: MNSLSKJAZJNTKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₄
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.46090684 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8718	87.18%
Caco-2	-	0.8798	87.98%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8339	83.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8436	84.36%
OATP1B3 inhibitior	+	0.8290	82.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7526	75.26%
BSEP inhibitior	+	0.6652	66.52%
P-glycoprotein inhibitior	+	0.7321	73.21%
P-glycoprotein substrate	-	0.5085	50.85%
CYP3A4 substrate	+	0.7367	73.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.9315	93.15%
CYP2C9 inhibition	-	0.8284	82.84%
CYP2C19 inhibition	-	0.9069	90.69%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.8892	88.92%
CYP2C8 inhibition	+	0.6872	68.72%
CYP inhibitory promiscuity	-	0.9255	92.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6611	66.11%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9136	91.36%
Skin irritation	+	0.5423	54.23%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.6738	67.38%
Human Ether-a-go-go-Related Gene inhibition	+	0.7380	73.80%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8884	88.84%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9387	93.87%
Acute Oral Toxicity (c)	I	0.4981	49.81%
Estrogen receptor binding	+	0.7731	77.31%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	-	0.5672	56.72%
Glucocorticoid receptor binding	+	0.6483	64.83%
Aromatase binding	+	0.6471	64.71%
PPAR gamma	+	0.7202	72.02%
Honey bee toxicity	-	0.6436	64.36%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9739	97.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.46%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.57%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.39%	90.17%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	92.39%	99.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.35%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.98%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.06%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.59%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.97%	85.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.72%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.67%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	87.99%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.91%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.42%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.45%	85.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.14%	82.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.67%	95.58%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.42%	96.38%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.72%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	83.37%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.07%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.35%	95.89%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.25%	97.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.40%	98.75%
CHEMBL5028	O14672	ADAM10	81.30%	97.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.62%	98.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.43%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.27%	92.62%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 163010718
• LOTUS: LTS0109331
• wikiData: Q105168562