charantoside II

Details

• Internal ID: fa938c7f-07a4-4580-9b9c-59817b74092e
• 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-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(2R,4R)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(CC(C=C(C)C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4OC)C)C
• SMILES (Isomeric): C[C@H](C[C@H](C=C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]4OC)C)C
• InChI: InChI=1S/C38H62O9/c1-21(2)18-23(43-8)19-22(3)24-12-14-36(7)26-13-15-38-27(37(26,33(44-9)47-38)17-16-35(24,36)6)10-11-28(34(38,4)5)46-32-31(42)30(41)29(40)25(20-39)45-32/h13,15,18,22-33,39-42H,10-12,14,16-17,19-20H2,1-9H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,35-,36+,37+,38-/m1/s1
• InChI Key: YDOSNHSZOCLBFE-HGJRUNHKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₉
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.43938355 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.70

Synonyms

• CHEMBL255021

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	99.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.56%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.03%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	88.99%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.03%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.85%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.03%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.50%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.73%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.03%	95.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.45%	97.31%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.03%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.93%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.88%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.07%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.01%	97.28%
CHEMBL268	P43235	Cathepsin K	82.79%	96.85%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL3837	P07711	Cathepsin L	81.99%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.60%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.37%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.24%	86.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.12%	98.05%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.89%	89.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.70%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.69%	95.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.47%	100.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 23626168
• LOTUS: LTS0250252
• wikiData: Q105346879