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

Details

• Internal ID: 18d5876a-c83f-4e1a-aecb-0087101208da
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(4S,5R,6S)-5-hydroxy-6-[(3S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C)C)C)C(C(C=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): C[C@@H]([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)OC)C)C)C)[C@H]([C@H](C=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C37H62O9/c1-19(2)16-24(45-33-31(43)30(42)29(41)26(18-38)46-33)28(40)20(3)21-12-13-37(8)32-25(44-9)17-23-22(10-11-27(39)34(23,4)5)35(32,6)14-15-36(21,37)7/h16-17,20-22,24-33,38-43H,10-15,18H2,1-9H3/t20-,21+,22+,24-,25+,26+,27-,28+,29+,30-,31+,32+,33+,35-,36+,37-/m0/s1
• InChI Key: FHEJVLFYFWDFDA-GDESBMSKSA-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: 4.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.36%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.80%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.07%	95.89%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.59%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.66%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.38%	85.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.33%	85.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.26%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.82%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.53%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.34%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.31%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.05%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.94%	99.17%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162852669
• LOTUS: LTS0034523
• wikiData: Q104995212