Cheimonophyllal

Details

• Internal ID: 9c7e33f2-baa6-4be0-87a3-9fb34aec9bb1
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (3aS,6R,7S,7aR)-6,7-dihydroxy-6-methyl-2-(2-methylpropanoyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-carbaldehyde
• SMILES (Canonical): CC(C)C(=O)C1=C(C2CCC(C(C2O1)O)(C)O)C=O
• SMILES (Isomeric): CC(C)C(=O)C1=C([C@@H]2CC[C@@]([C@H]([C@@H]2O1)O)(C)O)C=O
• InChI: InChI=1S/C14H20O5/c1-7(2)10(16)11-9(6-15)8-4-5-14(3,18)13(17)12(8)19-11/h6-8,12-13,17-18H,4-5H2,1-3H3/t8-,12+,13-,14+/m0/s1
• InChI Key: SUDADFKUVQZYFC-ZLCVWYCYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.21%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.01%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.42%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.27%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.31%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	81.14%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10423151
• LOTUS: LTS0130894
• wikiData: Q105208994