(2R,3S,4R,6R)-6-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-2-methyloxane-3,4-diol

Details

• Internal ID: d3fd4d2a-9e05-4e4b-ae4b-b952e30160bf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3S,4R,6R)-6-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-2-methyloxane-3,4-diol
• SMILES (Canonical): CC1C(C(CC(O1)OC(C)C2(CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O)O
• InChI: InChI=1S/C27H44O6/c1-15-24(30)22(29)14-23(32-15)33-16(2)27(31)12-9-21-19-6-5-17-13-18(28)7-10-25(17,3)20(19)8-11-26(21,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22-,23-,24-,25+,26+,27+/m1/s1
• InChI Key: MQSVACYEBUOKAY-OBWDYCDGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₆
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.31378912 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 2.80

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	97.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.49%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	93.37%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.02%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.80%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.83%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.50%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.24%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.41%	97.14%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.54%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.32%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.60%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.55%	97.79%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.74%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.56%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.16%	82.69%
CHEMBL1871	P10275	Androgen Receptor	80.76%	96.43%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.73%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.30%	95.56%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 15608625
• LOTUS: LTS0163532
• wikiData: Q105170252