Mniopetal E

Details

• Internal ID: c4ad8763-579e-468a-bbd6-bdc63c58c7a7
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3S,3aS,6aS,9S,10R,10aR)-3,9,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
• SMILES (Canonical): CC1(CC(C(C23C1CC=C(C2C(OC3=O)O)C=O)O)O)C
• SMILES (Isomeric): CC1(C[C@@H]([C@@H]([C@@]23[C@H]1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)O)C
• InChI: InChI=1S/C15H20O6/c1-14(2)5-8(17)11(18)15-9(14)4-3-7(6-16)10(15)12(19)21-13(15)20/h3,6,8-12,17-19H,4-5H2,1-2H3/t8-,9-,10+,11-,12-,15+/m0/s1
• InChI Key: FCQQCKZJCMQQPN-DKCZEEBHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₆
• Molecular Weight: 296.31 g/mol
• Exact Mass: 296.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -0.40

Synonyms

• NSC676839
• CHEMBL1991620
• DTXSID70935991
• NSC-676839
• (3S,3aS,6aS,9S,10R,10aR)-3,9,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
• NCI60_027284
• (3S,3aS,6aS,9S,10R,10aR)-3,9,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d]isobenzofuran-4-carbaldehyde
• 3,3a,6,6a,7,8,9,10-octahydro-3,9,10-trihydroxy-7,7-dimethyl-1-oxo-1H-naptho[1,8-c]furan-4-carboxaldehyde, [3S-(3.alpha,3a.alpha.,6a.alpha.,9.alpha.,10.alpha.,10aS*)]
• 3,9,10-Trihydroxy-7,7-dimethyl-1-oxo-3,3a,6,6a,7,8,9,10-octahydro-1H-naphtho[1,8a-c]furan-4-carbaldehyde

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	95.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.83%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.82%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.26%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.11%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.28%	89.34%
CHEMBL2581	P07339	Cathepsin D	82.86%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.40%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.40%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.30%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 385565
• LOTUS: LTS0072014
• wikiData: Q75068783