Ixocarpalactone B

Details

• Internal ID: 8ab69c18-d067-4130-bf81-ee23851e6db3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2S,3'R,4S,4'R,6S,7S,8R,9R,10S,13S,14R,18S,19R,21R)-7,8,18-trihydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docos-16-ene-6,5'-oxolane]-2',15-dione
• SMILES (Canonical): CC1C(C2(C(C(C3C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7O)C)O6)C)(C)O)O)OC1=O)C
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@]2([C@H]([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)(C)O)O)OC1=O)C
• InChI: InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21+,23+,24+,25+,26-,27-,28+/m1/s1
• InChI Key: RJARWAVNDSGUGC-JSAVSUPBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₈
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.25666817 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 1.80

Synonyms

• CHEBI:176192
• DTXSID701107284
• 71801-44-0
• (1S,2S,3'R,4S,4'R,6S,7S,8R,9R,10S,13S,14R,18S,19R,21R)-7,8,18-trihydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docos-16-ene-6,5'-oxolane]-2',15-dione
• Ergost-2-en-26-oic acid, 5,6:16,23-diepoxy-4,20,22,23-tetrahydroxy-1-oxo-, gamma-lactone, (4beta,5beta,6beta,16beta,22S,23S,25R)-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL1871	P10275	Androgen Receptor	90.25%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.03%	94.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.74%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.74%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.06%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.97%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%

Plants that contains it

• Physalis philadelphica

Cross-Links

• PubChem: 12070590
• LOTUS: LTS0019918
• wikiData: Q105237333