Sporochartine A

Details

• Internal ID: 977e3d10-58f6-48a3-9d30-ad3fed69246b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione
• SMILES (Canonical): CCCCCCC1C2C(C(=O)O1)C3(CCC=CC3C=CC4C(CC(O4)C)O)C(=O)O2
• SMILES (Isomeric): CCCCCC[C@@H]1[C@H]2[C@@H](C(=O)O1)[C@@]3(CCC=C[C@H]3/C=C/[C@H]4[C@H](C[C@H](O4)C)O)C(=O)O2
• InChI: InChI=1S/C24H34O6/c1-3-4-5-6-10-19-21-20(22(26)29-19)24(23(27)30-21)13-8-7-9-16(24)11-12-18-17(25)14-15(2)28-18/h7,9,11-12,15-21,25H,3-6,8,10,13-14H2,1-2H3/b12-11+/t15-,16+,17+,18+,19-,20+,21+,24+/m1/s1
• InChI Key: WDMFLGRPNWGRCQ-RYMDFCTKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₆
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.23553880 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 3.90

Synonyms

• CHEMBL4160487

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
CHEMBL230	P35354	Cyclooxygenase-2	99.60%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.72%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL325	Q13547	Histone deacetylase 1	89.78%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	88.52%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.30%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.74%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.64%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.98%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.83%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.78%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.34%	90.08%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.07%	92.08%
CHEMBL4530	P00488	Coagulation factor XIII	80.62%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.39%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589831
• LOTUS: LTS0109721
• wikiData: Q105302517