(1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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]icosan-16-one

Details

• Internal ID: 638bcd73-9878-4c4d-acad-9c47cc6d0c23
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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]icosan-16-one
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)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]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)C)O)O)O)O)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
• InChI: InChI=1S/C45H74O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-21,23-42,46,48-56H,7-17H2,1-6H3/t18-,19-,20+,21+,23+,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: DPXGNIHBGKCXMA-CIMCKQKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₈
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.48751551 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 0.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.28%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.72%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.46%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.83%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.71%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.63%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.62%	92.86%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	89.39%	92.78%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.66%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.47%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.20%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.68%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.56%	90.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.54%	92.88%
CHEMBL1871	P10275	Androgen Receptor	83.14%	96.43%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.06%	95.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.04%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.01%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.96%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	82.04%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.87%	93.04%
CHEMBL4302	P08183	P-glycoprotein 1	80.24%	92.98%

Plants that contains it

• Solanum torvum

Cross-Links

• PubChem: 162884013
• LOTUS: LTS0118538
• wikiData: Q104986773