[6-Hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate

Details

• Internal ID: 15d4b118-de1a-4f72-9c50-865855c831e5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [6-hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OS(=O)(=O)O)OC6C(C(C(CO6)OS(=O)(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OS(=O)(=O)O)OC6C(C(C(CO6)OS(=O)(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O
• InChI: InChI=1S/C44H70O24S2/c1-18(16-60-39-36(51)35(50)32(47)27(15-45)63-39)8-11-44(53)19(2)30-26(66-44)14-25-23-7-6-21-12-22(67-69(54,55)56)13-29(43(21,5)24(23)9-10-42(25,30)4)64-41-38(33(48)28(17-61-41)68-70(57,58)59)65-40-37(52)34(49)31(46)20(3)62-40/h6,19-20,22-41,45-53H,1,7-17H2,2-5H3,(H,54,55,56)(H,57,58,59)
• InChI Key: QFODQGZXIFLTSP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₂₄S₂
• Molecular Weight: 1047.10 g/mol
• Exact Mass: 1046.36984544 g/mol
• Topological Polar Surface Area (TPSA): 391.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.65
• H-Bond Acceptor: 22
• H-Bond Donor: 11
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7942	79.42%
Caco-2	-	0.8726	87.26%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4567	45.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8383	83.83%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7021	70.21%
BSEP inhibitior	+	0.9682	96.82%
P-glycoprotein inhibitior	+	0.7477	74.77%
P-glycoprotein substrate	+	0.7289	72.89%
CYP3A4 substrate	+	0.7599	75.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8516	85.16%
CYP3A4 inhibition	-	0.8005	80.05%
CYP2C9 inhibition	-	0.7542	75.42%
CYP2C19 inhibition	-	0.7109	71.09%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	-	0.7359	73.59%
CYP2C8 inhibition	+	0.8011	80.11%
CYP inhibitory promiscuity	-	0.8899	88.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5345	53.45%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9022	90.22%
Skin irritation	-	0.7373	73.73%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	-	0.6924	69.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7626	76.26%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8437	84.37%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8940	89.40%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8117	81.17%
Androgen receptor binding	+	0.7254	72.54%
Thyroid receptor binding	+	0.5257	52.57%
Glucocorticoid receptor binding	+	0.7440	74.40%
Aromatase binding	+	0.6403	64.03%
PPAR gamma	+	0.8236	82.36%
Honey bee toxicity	-	0.5809	58.09%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9904	99.04%

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	97.13%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.88%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.88%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.97%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.20%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.02%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	90.40%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.17%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.82%	98.46%
CHEMBL5255	O00206	Toll-like receptor 4	88.14%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.83%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.67%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.90%	90.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.74%	96.90%
CHEMBL1871	P10275	Androgen Receptor	84.28%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.51%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.51%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.83%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.79%	92.94%
CHEMBL5028	O14672	ADAM10	82.22%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.70%	91.24%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.53%	97.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.74%	94.50%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.73%	95.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.44%	92.88%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.25%	86.92%

Plants that contains it

• Ruscus colchicus

Cross-Links

• PubChem: 163035211
• LOTUS: LTS0159953
• wikiData: Q105219681