(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13R,14S,17R)-9-(hydroxymethyl)-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: b2855dbe-27e2-4b92-9a41-185992b0a262
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13R,14S,17R)-9-(hydroxymethyl)-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)CO)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C
• InChI: InChI=1S/C37H62O8/c1-22(10-9-16-33(2,3)43-8)23-15-17-36(7)27-13-11-24-25(37(27,21-39)19-18-35(23,36)6)12-14-28(34(24,4)5)45-32-31(42)30(41)29(40)26(20-38)44-32/h9,11,16,22-23,25-32,38-42H,10,12-15,17-21H2,1-8H3/b16-9+/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32+,35-,36+,37-/m1/s1
• InChI Key: KGADYQCSNUQQMW-ZCJMMLTOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₂O₈
• Molecular Weight: 634.90 g/mol
• Exact Mass: 634.44446893 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 4.90

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	97.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.86%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.99%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.14%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.10%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.96%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.93%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.54%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.09%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.88%	97.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.83%	96.21%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	87.30%	97.88%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.57%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.55%	91.03%
CHEMBL4208	P20618	Proteasome component C5	85.42%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.18%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	85.06%	87.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.09%	91.07%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.81%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.73%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.82%	93.00%
CHEMBL1977	P11473	Vitamin D receptor	82.60%	99.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.67%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163050654
• LOTUS: LTS0199886
• wikiData: Q105140649