(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6R)-6-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dihydroxy-3,4-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 98e51039-36e1-49e1-a783-abace3aa570d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6R)-6-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dihydroxy-3,4-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)O)O)C)C)C5CC(C(C(O5)OC6C(C(C(C(O6)CO)O)O)O)(C)O)(C)O
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C)[C@H]5C[C@@]([C@]([C@@H](O5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)O)(C)O
• InChI: InChI=1S/C34H56O11/c1-16(23-14-32(3,41)34(5,42)30(44-23)45-29-28(40)27(39)26(38)24(15-35)43-29)20-8-9-21-19-7-6-17-12-18(36)13-25(37)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-30,35-42H,7-15H2,1-5H3/t16-,18+,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+/m0/s1
• InChI Key: RLRLTAGUIXFIHJ-DKJRHJEESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₁₁
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.38226260 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: 1.70

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	98.30%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.29%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.64%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.46%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.83%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.37%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	86.63%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.16%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.07%	93.56%
CHEMBL1871	P10275	Androgen Receptor	84.98%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.34%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.91%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.63%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	80.61%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.57%	93.04%

Plants that contains it

• Solanum capsicoides

Cross-Links

• PubChem: 10722797
• LOTUS: LTS0234765
• wikiData: Q105240465