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

Details

• Internal ID: 7fe01b95-a099-4abe-b72d-2aa5347f08af
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2S,3R)-3-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@@H](CCC(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C33H54O10/c1-17(23(36)9-10-30(2,3)43-29-28(40)27(39)26(38)25(16-34)42-29)19-8-13-33(41)21-15-24(37)22-14-18(35)6-11-31(22,4)20(21)7-12-32(19,33)5/h15,17-20,22-23,25-29,34-36,38-41H,6-14,16H2,1-5H3/t17-,18-,19+,20-,22-,23+,25+,26+,27-,28+,29-,31+,32+,33+/m0/s1
• InChI Key: OVBHAHZBRSIVHE-CCSXLKAASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₁₀
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.37169792 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 1.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.47%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.75%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.23%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.57%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.83%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.88%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.21%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.02%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.76%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.16%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	86.27%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.79%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.75%	89.34%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.46%	96.77%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.33%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.04%	97.29%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.77%	94.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.57%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.66%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.55%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.53%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.21%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.10%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.53%	95.56%

Plants that contains it

• Froelichia floridana
• Parablechnum minus

Cross-Links

• PubChem: 152757719
• LOTUS: LTS0081056
• wikiData: Q105200581