(4aR,8aR)-4a-hydroxy-3,8a-dimethyl-5-methylidene-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one

Details

• Internal ID: 792cb2de-8ffa-4aae-b23e-2b633d18fe78
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (4aR,8aR)-4a-hydroxy-3,8a-dimethyl-5-methylidene-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one
• SMILES (Canonical): CC1=C2CC3(C(=C)CCCC3(C=C2OC1=O)C)O
• SMILES (Isomeric): CC1=C2C[C@]3(C(=C)CCC[C@@]3(C=C2OC1=O)C)O
• InChI: InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h8,17H,1,4-7H2,2-3H3/t14-,15-/m1/s1
• InChI Key: GCSWZEMBYQPKIG-HUUCEWRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.70

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	95.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.44%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	89.52%	89.63%
CHEMBL1951	P21397	Monoamine oxidase A	88.71%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.79%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.85%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.46%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.32%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.88%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.24%	97.25%

Plants that contains it

• Lophocolea heterophylla

Cross-Links

• PubChem: 14633198
• LOTUS: LTS0075174
• wikiData: Q105006454