2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde

Details

• Internal ID: d75616af-05c3-40ed-86d5-ec98e379cb3b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: 2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde
• SMILES (Canonical): CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3(C)O)C
• SMILES (Isomeric): CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3(C)O)C
• InChI: InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3
• InChI Key: IBLPTYJTKWQCDX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₆
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.28248899 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 6.20

Synonyms

• CHEBI:182046
• DTXSID601099606
• 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• B0005-166142
• 144372-45-2
• NCGC00347366-02!2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde
• rel-5-[1-[(1aR,4R,4aR,7R,7aR,7bS)-Decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde

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	96.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.81%	98.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.75%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.34%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.70%	94.75%
CHEMBL268	P43235	Cathepsin K	87.10%	96.85%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.55%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.34%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.24%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.05%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.14%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.33%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	82.17%	90.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.52%	96.90%
CHEMBL237	P41145	Kappa opioid receptor	80.27%	98.10%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.07%	98.75%

Plants that contains it

• Eucalyptus globulus
• Eucalyptus macrocarpa

Cross-Links

• PubChem: 14807364
• LOTUS: LTS0187155
• wikiData: Q105036573