(+)-Acutifolin A

Details

• Internal ID: 32915e4a-a7e6-4435-81f3-7931b3fff94e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Cyclohexylphenols
• IUPAC Name: (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• SMILES (Canonical): CC(=CCC12C(CCC(C1=O)(C=CC2=O)O)C3=CC=C(C=C3)O)C
• SMILES (Isomeric): CC(=CC[C@@]12[C@@H](CC[C@@](C1=O)(C=CC2=O)O)C3=CC=C(C=C3)O)C
• InChI: InChI=1S/C20H22O4/c1-13(2)7-12-20-16(14-3-5-15(21)6-4-14)8-10-19(24,18(20)23)11-9-17(20)22/h3-7,9,11,16,21,24H,8,10,12H2,1-2H3/t16-,19-,20-/m0/s1
• InChI Key: LDQGHYBYTNQNFR-VDGAXYAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₄
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.20

Synonyms

• (+)-Acutifolin A
• 723V8KX86A
• UNII-723V8KX86A
• 350221-53-3
• Bicyclo(3.3.1)non-3-ene-2,9-dione, 5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methyl-2-butenyl)-, (1R,5R,8R)-rel-(+)-
• Rel-(+)-(1R,5R,8R)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methyl-2-buten-1-yl)bicyclo(3.3.1)non-3-ene-2,9-dione
• CHEBI:178217
• DTXSID001045613
• LMPK12020281
• Q15410235
• (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

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	97.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.06%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.81%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.28%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.32%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.42%	91.49%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.32%	91.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.70%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	84.81%	91.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.65%	97.28%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.16%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.33%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.63%	95.89%

Plants that contains it

• Brosimum acutifolium

Cross-Links

• PubChem: 11067365
• LOTUS: LTS0073323
• wikiData: Q15410235