Eucalyptal A

Details

• Internal ID: 85de3234-4bb3-4f9c-be9a-80313d3a88c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-prop-1-en-2-yl-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-dicarbaldehyde
• SMILES (Canonical): CC(C)CC1C2=C(C(=C(C(=C2OC3C1(CCC4(C3C(CCC4=C)C(=C)C)O)C)C=O)O)C=O)O
• SMILES (Isomeric): CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3[C@@H](CCC4=C)C(=C)C)O)C)C=O)O)C=O)O
• InChI: InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,17,20,22,26,31-33H,3,5,7-11H2,1-2,4,6H3/t17-,20+,22-,26-,27+,28+/m0/s1
• InChI Key: HJUVXYVQIXPSJI-ICRWQPCKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₆
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25118886 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 5.90

Synonyms

• CHEBI:65869
• Q27134362
• (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-(prop-1-en-2-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9,11-dicarbaldehyde
• (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-prop-1-en-2-yl-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.69%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.44%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.05%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.66%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.57%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.32%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.18%	96.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.43%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.41%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.05%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	83.48%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.25%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.25%	96.90%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.65%	97.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.86%	83.10%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.65%	85.11%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.69%	95.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.13%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.06%	97.09%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 24755349
• LOTUS: LTS0203733
• wikiData: Q27134362