Eucalyptal B

Details

• Internal ID: fcfa8d9c-b566-42d0-9b6a-7b35e0458069
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-1-(2-hydroxypropan-2-yl)-6a-methyl-4-methylidene-7-(2-methylpropyl)-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)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)O)C)C=O)O)C=O)O
• InChI: InChI=1S/C28H38O7/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)35-25-21-18(26(4,5)33)8-7-15(3)28(21,34)10-9-27(19,25)6/h12-14,18-19,21,25,31-34H,3,7-11H2,1-2,4-6H3/t18-,19-,21+,25+,27-,28-/m1/s1
• InChI Key: VWNYEWUFLXJJJS-GDTDCKGHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₇
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.26175355 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 4.40

Synonyms

• CHEBI:65870
• Q27134363
• (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-1-(2-hydroxypropan-2-yl)-6a-methyl-4-methylidene-7-(2-methylpropyl)-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-dicarbaldehyde
• (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-1-(2-hydroxypropan-2-yl)-6a-methyl-4-methylidene-7-(2-methylpropyl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.55%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.36%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.96%	98.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.74%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.55%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.54%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.93%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.15%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.10%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.69%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.36%	96.90%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.77%	95.34%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.44%	85.31%
CHEMBL1977	P11473	Vitamin D receptor	82.76%	99.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.35%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.31%	97.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.39%	93.40%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 24755351
• LOTUS: LTS0187158
• wikiData: Q27134363