methyl (2S,5R,6R)-2,5,6-trihydroxy-2-methyl-6-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate

Details

• Internal ID: d043c516-e502-47ba-9cc5-c2d9b5a04db9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
• IUPAC Name: methyl (2S,5R,6R)-2,5,6-trihydroxy-2-methyl-6-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
• SMILES (Canonical): CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C(=O)OC)O)O)O)O
• SMILES (Isomeric): C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC[C@@](C)(C(=O)OC)O)O)O)O
• InChI: InChI=1S/C28H44O10/c1-23-9-6-15-16(12-21(32)28(37)14-18(30)17(29)13-24(15,28)2)27(23,36)11-7-19(23)26(4,35)20(31)8-10-25(3,34)22(33)38-5/h12,15,17-20,29-31,34-37H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25-,26+,27+,28+/m0/s1
• InChI Key: HJFRJOLPKVDZSE-HJGOVHHASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₄O₁₀
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.29344760 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -0.80

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.68%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.92%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	94.28%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.21%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.64%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.53%	97.14%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.47%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.00%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.88%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.88%	95.56%
CHEMBL1871	P10275	Androgen Receptor	86.84%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.27%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.13%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.43%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.87%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.84%	91.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.29%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.99%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.55%	85.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.20%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162967026
• LOTUS: LTS0118326
• wikiData: Q105029211