Withalongolide N

Details

• Internal ID: 0a219977-6877-4ca7-ae33-245eaf8627f2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R)-2-[(1S)-1-[(3R,8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(CC(OC1=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5=C4CCC(C5)O)C)COC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)C5=C4CC[C@H](C5)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C33H48O10/c1-15-17(14-41-32-30(39)29(38)28(37)27(13-34)43-32)10-26(42-31(15)40)16(2)23-6-7-24-21-12-25(36)22-11-18(35)4-5-19(22)20(21)8-9-33(23,24)3/h16,18,20-21,23-24,26-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,18+,20+,21+,23+,24-,26+,27+,28+,29-,30+,32+,33+/m0/s1
• InChI Key: GCUKFNAJZUUBSQ-HCGFFNIQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₈O₁₀
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.32474772 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 1.80

Synonyms

• CHEBI:69118
• CHEMBL1934466
• DTXSID201108156
• Q27137459
• 28-O-beta-D-glucopyranosyl-3alpha-hydroxy-6-oxo-19-norwitha-5(10),24-dienolide
• [(2R)-2-{(1S)-1-[(3alpha,17beta)-3-hydroxy-6-oxoestr-5(10)-en-17-yl]ethyl}-5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl]methyl beta-D-glucopyranoside
• 1350448-55-3
• 19-Norergosta-5(10),24-dien-26-oic acid, 28-(beta-D-glucopyranosyloxy)-3,22-dihydroxy-6-oxo-, delta-lactone, (3alpha,22R)-

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	95.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.94%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.34%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.98%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	93.49%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL204	P00734	Thrombin	92.78%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.24%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.55%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.16%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	89.05%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.83%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	86.81%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.74%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	86.21%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.64%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.07%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.58%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.19%	95.89%
CHEMBL4072	P07858	Cathepsin B	83.14%	93.67%
CHEMBL5255	O00206	Toll-like receptor 4	83.09%	92.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.60%	90.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.59%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.93%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.36%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	80.93%	97.79%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.90%	98.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.12%	93.04%

Plants that contains it

• Physalis longifolia

Cross-Links

• PubChem: 56926295
• LOTUS: LTS0173142
• wikiData: Q27137459