Atropuroside B

Details

• Internal ID: 8aeebf63-6e65-40b3-9e50-0c47f52926e5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,14S,15S,16R)-14-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,15,16-triol
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(C(C(C(C6)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H]([C@H]([C@@H](C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C38H60O14/c1-16-8-11-37(48-14-16)18(3)38(46)25(52-37)13-22-20-7-6-19-12-23(39)28(43)32(36(19,5)21(20)9-10-35(22,38)4)51-34-31(27(42)24(40)15-47-34)50-33-30(45)29(44)26(41)17(2)49-33/h6,16-18,20-34,39-46H,7-15H2,1-5H3/t16-,17+,18-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1
• InChI Key: IIHRQLXJTOUCQO-XSJUWQEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₄
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.39830658 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: -0.10

Synonyms

• (25R)-2alpha,3beta,17alpha-Trihydroxy-spirost-5-en-1beta-yl O-.alpha-L-rhamnopyranosyl(1-2)-.beta.-D-xylopyranoside
• (2R,5'R)-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5'-tetramethyl-spiro[[?]-2,2'-tetrahydropyran]triol

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	95.17%	97.53%
CHEMBL226	P30542	Adenosine A1 receptor	94.97%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.83%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	91.15%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.35%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	87.29%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.46%	89.00%
CHEMBL325	Q13547	Histone deacetylase 1	85.08%	95.92%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.41%	97.33%
CHEMBL2581	P07339	Cathepsin D	84.31%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.84%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.55%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.23%	97.28%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.09%	91.71%
CHEMBL5255	O00206	Toll-like receptor 4	82.91%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.59%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.44%	95.56%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.35%	98.99%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.98%	97.21%
CHEMBL4208	P20618	Proteasome component C5	80.07%	90.00%

Plants that contains it

• Maianthemum atropurpureum

Cross-Links

• PubChem: 11844040
• LOTUS: LTS0055419
• wikiData: Q105113486