[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

Details

• Internal ID: 21e68fb8-fb6a-47d5-8b6f-d948539a72d2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)COC(=O)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)COC(=O)C)O)O)O
• InChI: InChI=1S/C44H72O15/c1-20-28(48)29(49)31(51)36(55-20)58-33-24(18-54-21(2)45)56-37(32(52)30(33)50)57-26-11-13-44-19-43(44)15-14-40(7)35(42(9)12-10-27(59-42)39(5,6)53)23(47)17-41(40,8)25(43)16-22(46)34(44)38(26,3)4/h20,22-37,46-53H,10-19H2,1-9H3/t20-,22-,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,36-,37-,40+,41-,42+,43-,44+/m0/s1
• InChI Key: MCUPNVMJFFKKSS-JWMCIYEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₁₅
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.48712159 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 1.70

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	99.42%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.32%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.84%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.54%	96.77%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	93.02%	97.31%
CHEMBL1914	P06276	Butyrylcholinesterase	93.00%	95.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.00%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.76%	85.14%
CHEMBL204	P00734	Thrombin	88.51%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.78%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.34%	97.21%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.61%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.56%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	85.05%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.57%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.74%	95.50%
CHEMBL1871	P10275	Androgen Receptor	83.53%	96.43%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.12%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.91%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.57%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	82.08%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.75%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.54%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.20%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.13%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.66%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.01%	96.90%

Plants that contains it

• Allanblackia gabonensis
• Allanblackia stuhlmannii
• Astragalus verrucosus
• Garcinia bancana
• Garcinia cowa
• Garcinia gummi-gutta
• Garcinia indica
• Garcinia intermedia
• Garcinia livingstonei
• Garcinia oblongifolia
• Garcinia ovalifolia
• Garcinia pedunculata
• Garcinia pyrifera
• Garcinia subelliptica
• Garcinia xipshuanbannaensis
• Moronobea coccinea
• Symphonia globulifera

Cross-Links

• PubChem: 162964060
• LOTUS: LTS0213340
• wikiData: Q105218848