Modiolide B

Details

• Internal ID: c5487572-c927-44e6-be3d-824c97586ac3
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,5E,7R,8Z)-7-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
• SMILES (Canonical): CC1CCC=CC(C=CC(=O)O1)O
• SMILES (Isomeric): C[C@@H]1CC/C=C/[C@H](/C=C\C(=O)O1)O
• InChI: InChI=1S/C10H14O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h3,5-9,11H,2,4H2,1H3/b5-3+,7-6-/t8-,9-/m1/s1
• InChI Key: DNUDFISZTSNQPJ-ZWPSSFCZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40

Synonyms

• CHEMBL476705
• DNUDFISZTSNQPJ-ZWPSSFCZSA-
• (2R,5E,7R,8Z)-7-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
• InChI=1/C10H14O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h3,5-9,11H,2,4H2,1H3/b5-3+,7-6-/t8-,9-/m1/s1

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.68%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.72%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.36%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.94%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.16%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.92%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.91%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11745259
• LOTUS: LTS0059298
• wikiData: Q77520061