Xylariolide C

Details

• Internal ID: bdf21eb3-ee65-433e-af96-ebcd23277cdc
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
• SMILES (Canonical): CC1C(C(OC1=O)(C)C(C(C)C(C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@](OC1=O)(C)C(C(C)C(C)O)O)O
• InChI: InChI=1S/C11H20O5/c1-5(7(3)12)8(13)11(4)9(14)6(2)10(15)16-11/h5-9,12-14H,1-4H3/t5?,6-,7?,8?,9+,11-/m0/s1
• InChI Key: HNZKRSKSIABLNS-FBJXJEMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₅
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.14%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.42%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.27%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.77%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.14%	92.88%
CHEMBL3401	O75469	Pregnane X receptor	80.62%	94.73%

Plants that contains it

• Allophylus edulis
• Artemisia suksdorfii
• Harpullia arborea
• Mitrephora vulpina
• Tadehagi triquetrum
• Tithonia diversifolia

Cross-Links

• PubChem: 46832767
• LOTUS: LTS0190476
• wikiData: Q100899778