Withalongolide M

Details

• Internal ID: 7e120fba-b8a0-4b0c-9625-c1aad741b5d9
• 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-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-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(CCC4C3CCC5=C4C(=O)CC(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]3CCC5=C4C(=O)C[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/c1-15-18(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)22-6-7-23-20-5-4-17-10-19(35)12-24(36)27(17)21(20)8-9-33(22,23)3/h16,19-23,25-26,28-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,19+,20+,21-,22+,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1
• InChI Key: CLUVBNATYXEVRS-UJQMTUMNSA-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: 2.00

Synonyms

• CHEBI:69117
• CHEMBL1934465
• DTXSID201107972
• Q27137458
• 28-O-beta-D-glucopyranosyl-3beta-hydroxy-1-oxo-19-norwitha-5-(10),24-dienolide
• [(2R)-2-{(1S)-1-[(3beta,17beta)-3-hydroxy-1-oxoestr-5(10)-en-17-yl]ethyl}-5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl]methyl beta-D-glucopyranoside
• 1350448-54-2
• 19-Norergosta-5(10),24-dien-26-oic acid, 28-(beta-D-glucopyranosyloxy)-3,22-dihydroxy-1-oxo-, delta-lactone, (3beta,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
CHEMBL3137262	O60341	LSD1/CoREST complex	96.24%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.46%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	93.44%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.65%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.41%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.79%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.33%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.41%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.04%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.26%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.91%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.67%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.52%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	84.16%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.34%	97.25%
CHEMBL204	P00734	Thrombin	82.80%	96.01%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.77%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL233	P35372	Mu opioid receptor	81.70%	97.93%
CHEMBL259	P32245	Melanocortin receptor 4	81.57%	95.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.28%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.93%	96.61%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.73%	90.08%

Plants that contains it

• Physalis longifolia
• Psidium guajava

Cross-Links

• PubChem: 56926294
• LOTUS: LTS0046783
• wikiData: Q105188694