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

Details

• Internal ID: af66befc-5310-4855-9f10-6a4de222e6cf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (3S,7S,8S,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• SMILES (Canonical): CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)OC)C=O)C)C
• SMILES (Isomeric): C[C@H](C/C=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[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)OC)C=O)C)C
• InChI: InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)43)22-13-15-36(7)31-25(44-8)18-24-23(37(31,20-39)17-16-35(22,36)6)11-12-27(34(24,4)5)46-32-30(42)29(41)28(40)26(19-38)45-32/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+/t21-,22-,23-,25+,26-,27+,28-,29-,30-,31+,32+,35-,36+,37-/m1/s1
• InChI Key: UMGZIGYGAGVYIW-RZVVXSJGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₉
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.42373349 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.30%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.28%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.62%	91.07%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.15%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.35%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.81%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.70%	97.14%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.05%	100.00%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	83.99%	97.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.74%	89.00%
CHEMBL1977	P11473	Vitamin D receptor	83.33%	99.43%
CHEMBL4208	P20618	Proteasome component C5	83.32%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.30%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.81%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.61%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.38%	92.62%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.18%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.67%	93.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.49%	97.28%
CHEMBL5028	O14672	ADAM10	81.13%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.66%	96.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 46210163
• LOTUS: LTS0153238
• wikiData: Q105275548