sodium;[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate

Details

• Internal ID: 853213f6-3615-47bb-8974-2bce80c3d417
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: sodium;[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)C6C(C(C(C(O6)CO)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.[Na+]
• SMILES (Isomeric): C[C@H]1[C@H]2C(C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OS(=O)(=O)[O-])O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O.[Na+]
• InChI: InChI=1S/C45H74O20S.Na/c1-19(18-59-41-35(52)34(51)32(49)28(16-46)62-41)8-13-45(55)20(2)30-27(64-45)15-26-24-7-6-23-14-22(9-11-43(23,4)25(24)10-12-44(26,30)5)38-40(63-42-36(53)33(50)31(48)21(3)60-42)37(54)39(29(17-47)61-38)65-66(56,57)58;/h6,19-22,24-42,46-55H,7-18H2,1-5H3,(H,56,57,58);/q;+1/p-1/t19-,20-,21-,22-,24+,25-,26-,27?,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+;/m0./s1
• InChI Key: LVMODUISYXGXFR-OFIJDRGQSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NaO₂₀S
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.43136017 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -4.07
• H-Bond Acceptor: 20
• H-Bond Donor: 10
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7801	78.01%
Caco-2	-	0.8815	88.15%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4534	45.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8590	85.90%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8758	87.58%
P-glycoprotein inhibitior	+	0.7467	74.67%
P-glycoprotein substrate	+	0.7167	71.67%
CYP3A4 substrate	+	0.7513	75.13%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8495	84.95%
CYP3A4 inhibition	-	0.8043	80.43%
CYP2C9 inhibition	-	0.7361	73.61%
CYP2C19 inhibition	-	0.6876	68.76%
CYP2D6 inhibition	-	0.8614	86.14%
CYP1A2 inhibition	-	0.7128	71.28%
CYP2C8 inhibition	+	0.7382	73.82%
CYP inhibitory promiscuity	-	0.8649	86.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5232	52.32%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9056	90.56%
Skin irritation	-	0.7432	74.32%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8136	81.36%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8362	83.62%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7710	77.10%
Acute Oral Toxicity (c)	III	0.5537	55.37%
Estrogen receptor binding	+	0.8326	83.26%
Androgen receptor binding	+	0.7191	71.91%
Thyroid receptor binding	-	0.4935	49.35%
Glucocorticoid receptor binding	+	0.7145	71.45%
Aromatase binding	+	0.6478	64.78%
PPAR gamma	+	0.7867	78.67%
Honey bee toxicity	-	0.5883	58.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9863	98.63%

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	98.49%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.26%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.70%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.58%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.94%	89.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.19%	96.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.11%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.07%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.59%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	92.20%	95.83%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.48%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	89.37%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	89.36%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.52%	98.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.52%	97.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.26%	94.66%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.23%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.96%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.96%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.78%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.59%	85.31%
CHEMBL4581	P52732	Kinesin-like protein 1	87.51%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.32%	86.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.22%	98.46%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.13%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.92%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.89%	89.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.84%	97.29%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.36%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.24%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL1871	P10275	Androgen Receptor	82.98%	96.43%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.21%	92.78%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.70%	91.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.19%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.95%	96.77%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.67%	91.38%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 101836404
• NPASS: NPC58852