(3S,4S,5S,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,5,8,15,16-pentol

Details

• Internal ID: b4bf1e9c-87a5-485d-a791-51ea427fe453
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
• IUPAC Name: (3S,4S,5S,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,5,8,15,16-pentol
• SMILES (Canonical): CC(CCCC(C)C1C(C(C2C1(CCC3C2(CCC4(C3(CCC(C4O)OC5C(C(C(CO5)O)O)OC)C)O)O)C)O)O)CO
• SMILES (Isomeric): C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)C)O)O)C)O)O)CO
• InChI: InChI=1S/C33H58O11/c1-17(15-34)7-6-8-18(2)22-24(37)25(38)27-30(22,3)11-10-21-31(4)12-9-20(28(39)33(31,41)14-13-32(21,27)40)44-29-26(42-5)23(36)19(35)16-43-29/h17-29,34-41H,6-16H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33+/m0/s1
• InChI Key: SFKLBZDYZMNXCK-FVIGSPGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₈O₁₁
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.39791266 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: 1.00

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	98.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.81%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	95.70%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	94.27%	95.93%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.90%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.86%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	93.34%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.08%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.24%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.18%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.61%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.27%	96.43%
CHEMBL204	P00734	Thrombin	85.73%	96.01%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.11%	97.14%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.79%	92.78%
CHEMBL1914	P06276	Butyrylcholinesterase	84.44%	95.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.81%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	82.60%	97.79%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.36%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.63%	94.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.02%	97.28%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.96%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.81%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.43%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.42%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25232746
• LOTUS: LTS0150968
• wikiData: Q105251810