Jodrellin A

Details

• Internal ID: 01aafef0-964a-4942-887b-26c91d6fb34a
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: [(1R,2S,4R,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate
• SMILES (Canonical): CC1CC(C23C(C1(C)C4CC5C=COC5O4)CC(CC26CO6)OC3OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@]23[C@@H]([C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)C[C@H](C[C@]26CO6)O[C@@H]3OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H32O8/c1-12-7-19(29-13(2)25)24-17(22(12,4)18-8-15-5-6-27-20(15)32-18)9-16(10-23(24)11-28-23)31-21(24)30-14(3)26/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+/m1/s1
• InChI Key: CEUOLEQPGHORRY-TXFJJUHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₈
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20971797 g/mol
• Topological Polar Surface Area (TPSA): 92.80 Ų
• XlogP: 2.50

Synonyms

• AKOS040752195

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	95.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.77%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.71%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.61%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.40%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.63%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.27%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.10%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.35%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.23%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.18%	95.56%

Plants that contains it

• Scutellaria discolor
• Scutellaria violacea

Cross-Links

• PubChem: 162978727
• LOTUS: LTS0211297
• wikiData: Q104991568