Massarilactone A

Details

• Internal ID: dfb280be-3573-40cb-a1d4-b27c9cc9c148
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,5S,7R,9S,10R,11S)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
• SMILES (Canonical): CC1C2CC(C(C13C(O2)C(=C)OC3=O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]2C[C@@H]([C@@H]([C@]13[C@H](O2)C(=C)OC3=O)O)O
• InChI: InChI=1S/C11H14O5/c1-4-7-3-6(12)8(13)11(4)9(16-7)5(2)15-10(11)14/h4,6-9,12-13H,2-3H2,1H3/t4-,6+,7-,8+,9-,11+/m1/s1
• InChI Key: WEYVNBPVWCXGFX-PINFBOFISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.16%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.99%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.68%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.48%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.68%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.67%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.84%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.05%	98.95%

Plants that contains it

• Carpobrotus edulis

Cross-Links

• PubChem: 10799243
• LOTUS: LTS0047166
• wikiData: Q77369956