Robustadial A

Details

• Internal ID: b032e11f-3ee3-4388-aca6-fde4bd0837ab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1'R,2R,4S,5'S)-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde
• SMILES (Canonical): CC(C)CC1CC2(CCC3CC2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O
• SMILES (Isomeric): CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O
• InChI: InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23+/m0/s1
• InChI Key: SULUCYRQUAHFJK-MJDLOBTFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₅
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.50

Synonyms

• 88130-99-8
• CHEBI:8880
• Euglobal Am 1
• (-)-Robustadial A
• C09966
• CHEMBL1800366
• SCHEMBL134861
• DTXSID201007954
• Spiro(2H-1-benzopyran-2,2'-bicyclo(3.1.1)heptane)-6,8-dicarboxaldehyde,3,4-dihydro-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)-, (1'R,2R,4S,5'S)-
• Q27108168
• 5,7-Dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.54%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.27%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.87%	97.25%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.22%	98.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.53%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.43%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.79%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.41%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.54%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.51%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.34%	91.03%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.09%	95.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.77%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.96%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.08%	85.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.99%	97.14%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 159204
• LOTUS: LTS0268711
• wikiData: Q27108168