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

Details

• Internal ID: 5fbe6c11-4a6e-4998-8509-9f19e67e5ae4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (2R,3R,4R,5S,6R)-2-[[(3S,4S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4-(hydroxymethyl)-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)CO)O)OC5C(C(C(C(O5)CO)O)O)O)C)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]2[C@H](C=C4[C@H]3CC[C@@H]([C@]4(C)CO)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C
• InChI: InChI=1S/C37H62O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-37(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)35(24,5)20-39)34(31,4)16-17-36(22,37)6/h9,14,18,21-23,25-32,38-43H,10-13,15-17,19-20H2,1-8H3/b14-9+/t21-,22-,23-,25+,26-,27+,28-,29-,30-,31-,32-,34+,35-,36-,37+/m1/s1
• InChI Key: KNGPGHCJCNAORZ-KHDZVVBTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₂O₉
• Molecular Weight: 650.90 g/mol
• Exact Mass: 650.43938355 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 4.50

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	98.67%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.54%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.15%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.62%	96.61%
CHEMBL1977	P11473	Vitamin D receptor	90.43%	99.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.21%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.97%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.58%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.60%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.48%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.30%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.96%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.20%	91.07%
CHEMBL2885	P07451	Carbonic anhydrase III	82.26%	87.45%
CHEMBL299	P17252	Protein kinase C alpha	81.99%	98.03%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.76%	97.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.64%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.30%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.24%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	81.00%	94.75%
CHEMBL5028	O14672	ADAM10	80.92%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.47%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.43%	95.89%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.35%	95.00%

Plants that contains it

• Momordica balsamina

Cross-Links

• PubChem: 163195247
• LOTUS: LTS0162222
• wikiData: Q105143410