(2R,3R,4S,5S,6R)-2-[[(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-9-(hydroxymethyl)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-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: 835f2d70-78ea-4e67-bb0d-35bde5ebbf39
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-9-(hydroxymethyl)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-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(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)CO)C)C
• SMILES (Isomeric): C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C
• InChI: InChI=1S/C36H60O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(44-32-30(43)29(42)28(41)26(17-37)45-32)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,20-23,25-32,37-43H,8-13,15,17-18H2,1-7H3/t20-,21+,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
• InChI Key: WCKZLYQEEPCCGL-ODMNCKKZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₉
• Molecular Weight: 636.90 g/mol
• Exact Mass: 636.42373349 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.80

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	99.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.49%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.10%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.70%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.09%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.43%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.21%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.48%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.44%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.27%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.24%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.05%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.01%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.79%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.46%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	80.42%	97.79%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.05%	97.53%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162906604
• LOTUS: LTS0065600
• wikiData: Q105301850