(2R,3R,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one

Details

• Internal ID: 239cc762-6a1b-4ceb-8027-9d35ab16067d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
• SMILES (Canonical): CC(CCC(=O)C(=C1C(=O)CC2C1(CCC3C2CC=C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)COC9C(C(C(C(O9)CO)O)O)O
• SMILES (Isomeric): C[C@H](CCC(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)/C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
• InChI: InChI=1S/C56H88O29/c1-20(18-76-50-44(73)40(69)37(66)31(14-57)79-50)5-8-26(61)21(2)35-27(62)12-25-23-7-6-22-11-30(28(63)13-56(22,4)24(23)9-10-55(25,35)3)78-52-46(75)42(71)47(34(17-60)82-52)83-54-49(85-53-45(74)41(70)38(67)32(15-58)80-53)48(39(68)33(16-59)81-54)84-51-43(72)36(65)29(64)19-77-51/h6,20,23-25,28-34,36-54,57-60,63-75H,5,7-19H2,1-4H3/b35-21+/t20-,23-,24+,25+,28-,29-,30-,31-,32-,33-,34-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47+,48+,49-,50-,51+,52-,53+,54+,55+,56+/m1/s1
• InChI Key: OJQNPHIVGAVQGM-PVLXRFEHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₈O₂₉
• Molecular Weight: 1225.30 g/mol
• Exact Mass: 1224.54112677 g/mol
• Topological Polar Surface Area (TPSA): 470.00 Ų
• XlogP: -5.60

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	99.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	95.86%	91.24%
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.50%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	92.28%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.93%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.30%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.60%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.39%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.38%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.24%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.14%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.57%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.01%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.14%	96.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.81%	93.04%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.44%	92.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.41%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.77%	96.61%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.69%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.11%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.59%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.49%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	81.55%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.70%	96.90%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.33%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.19%	99.17%

Plants that contains it

• Cestrum nocturnum

Cross-Links

• PubChem: 10964288
• LOTUS: LTS0063539
• wikiData: Q105193219