(3S,8S,9S,10R,11R,13R,14S,17R)-11-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Details

• Internal ID: 616a2e7e-ecfa-40cb-8438-9273618b1138
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (3S,8S,9S,10R,11R,13R,14S,17R)-11-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
• SMILES (Canonical): CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(C4(C3C(=O)C=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C
• SMILES (Isomeric): C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(C[C@H]([C@@]4([C@H]3C(=O)C=C5[C@H]4CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C
• InChI: InChI=1S/C42H70O15/c1-19(9-11-28(39(4,5)53)57-37-34(52)32(50)30(48)25(18-44)55-37)20-13-14-40(6)35-23(45)15-22-21(42(35,8)26(46)16-41(20,40)7)10-12-27(38(22,2)3)56-36-33(51)31(49)29(47)24(17-43)54-36/h15,19-21,24-37,43-44,46-53H,9-14,16-18H2,1-8H3/t19-,20-,21-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,40+,41-,42-/m1/s1
• InChI Key: FWZTWVRLFHUUMC-GRBRNRDQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₅
• Molecular Weight: 815.00 g/mol
• Exact Mass: 814.47147152 g/mol
• Topological Polar Surface Area (TPSA): 256.00 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	98.89%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.26%	96.61%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	93.34%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.91%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	90.89%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.40%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.00%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.19%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.19%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.88%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.30%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.45%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.83%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.27%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	82.14%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	82.07%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.06%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.93%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.65%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.54%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.58%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.37%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.27%	96.47%
CHEMBL5028	O14672	ADAM10	80.20%	97.50%

Plants that contains it

• Siraitia grosvenorii

Cross-Links

• PubChem: 102086512
• LOTUS: LTS0165189
• wikiData: Q105003747