Eucalyptin A

Details

• Internal ID: 81c2cfb5-a531-4d21-bc42-06ba4bfd58f1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: 3-[[(1aR,4R,4aR,7R,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
• SMILES (Canonical): CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)CC2(CCC3C2C4C(C4(C)C)CCC3(C)O)C)O
• SMILES (Isomeric): CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)C[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)C)O
• InChI: InChI=1S/C28H40O6/c1-14(2)11-19(30)20-24(32)15(23(31)16(13-29)25(20)33)12-27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h13-14,17-18,21-22,31-34H,7-12H2,1-6H3/t17-,18-,21-,22-,27-,28-/m1/s1
• InChI Key: FIAVDQNPFGKTBO-WQHFGFHISA-N
• Popularity: 2 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: 6.00

Synonyms

• Eucalyptin A
• BDBM50397046

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	95.50%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.27%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	92.85%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	92.56%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.17%	98.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.09%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.12%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.58%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.21%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.86%	95.17%
CHEMBL236	P41143	Delta opioid receptor	81.07%	99.35%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.49%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.26%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.10%	96.90%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 70678116
• LOTUS: LTS0261892
• wikiData: Q104995594