(2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 2c401b1f-6c09-4a6e-8e00-2f8c9a1c3faa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)C)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O
• InChI: InChI=1S/C38H62O13/c1-17(15-47-34-33(45)31(43)29(41)19(3)49-34)8-11-38(46)18(2)28-26(51-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-32(44)30(42)25(40)16-48-35/h6,17-19,21-35,39-46H,7-16H2,1-5H3/t17-,18+,19+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-/m1/s1
• InChI Key: DUJRFLRNALOUEO-OHUDJOQMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₃
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.41904203 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 1.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.57%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.75%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.81%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.13%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.70%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.63%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.20%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.70%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.32%	85.31%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	89.28%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.28%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.76%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.92%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.48%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	83.40%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.77%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.73%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.67%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.11%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.80%	94.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.71%	95.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.13%	96.61%
CHEMBL242	Q92731	Estrogen receptor beta	81.01%	98.35%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.84%	98.46%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.83%	92.78%
CHEMBL1871	P10275	Androgen Receptor	80.66%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.50%	89.05%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.40%	95.00%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 11434079
• LOTUS: LTS0108489
• wikiData: Q104989265