Xylariacin B

Details

• Internal ID: 65bd070b-0e24-4ae8-9d1e-72a299b84c66
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(1S,2S,3R,5S,10S,13R,14R,15R,17S)-1,3,15-trihydroxy-17-[(1S)-1-hydroxyethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C(C(C2CCC3=C(C2(C1O)C)CCC4(C3(C(CC4C(C)O)O)C)C)(C)C)O
• SMILES (Isomeric): C[C@@H]([C@H]1C[C@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3([C@@H]([C@H]([C@@H](C4(C)C)O)OC(=O)CC(C)C)O)C)C)C)O)O
• InChI: InChI=1S/C29H48O6/c1-15(2)13-22(32)35-23-24(33)26(4,5)20-10-9-18-17(28(20,7)25(23)34)11-12-27(6)19(16(3)30)14-21(31)29(18,27)8/h15-16,19-21,23-25,30-31,33-34H,9-14H2,1-8H3/t16-,19+,20-,21+,23-,24-,25+,27+,28+,29+/m0/s1
• InChI Key: NAWICOZJQOPHPP-WVMLSCPJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₆
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.34508925 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.13%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.89%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.47%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	90.03%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.71%	96.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.61%	95.69%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.59%	96.47%
CHEMBL5028	O14672	ADAM10	83.95%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.55%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.11%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.84%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.59%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.56%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.54%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.65%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.62%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.18%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.01%	100.00%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 52939226
• LOTUS: LTS0244740
• wikiData: Q77379334