(3S,5S,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

Details

• Internal ID: 038061e4-1b79-4a49-a5ea-55964658f151
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,5S,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
• InChI: InChI=1S/C46H74O16/c1-22(2)9-8-10-23(3)24-14-18-46(42(55)56)26-11-12-30-43(4,5)31(15-16-44(30,6)25(26)13-17-45(24,46)7)60-41-38(62-40-36(54)34(52)33(51)29(19-47)59-40)37(28(49)21-58-41)61-39-35(53)32(50)27(48)20-57-39/h9,23-24,27-41,47-54H,8,10-21H2,1-7H3,(H,55,56)/t23-,24-,27+,28+,29-,30-,31+,32+,33-,34+,35-,36-,37+,38-,39+,40+,41+,44-,45-,46+/m1/s1
• InChI Key: FKCOUVSITIUHHA-RGFSNQSSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₁₆
• Molecular Weight: 883.10 g/mol
• Exact Mass: 882.49768627 g/mol
• Topological Polar Surface Area (TPSA): 255.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.19%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.04%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	88.55%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	86.93%	92.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.80%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.37%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.62%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.32%	94.33%
CHEMBL5028	O14672	ADAM10	85.00%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.34%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.30%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.11%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.54%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.29%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.84%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.36%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.14%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.80%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.50%	82.50%
CHEMBL233	P35372	Mu opioid receptor	81.27%	97.93%
CHEMBL2514	O95665	Neurotensin receptor 2	81.07%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.04%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162974122
• LOTUS: LTS0192502
• wikiData: Q104996503