(8aR,10aR)-1,3-dihydroxy-8a-methyl-2-(3-methylbutanoyl)-6-propan-2-yl-7,8,9,10a-tetrahydroxanthene-4-carbaldehyde

Details

• Internal ID: 682ce17b-3dbf-4792-9180-762cc2ac4d31
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (8aR,10aR)-1,3-dihydroxy-8a-methyl-2-(3-methylbutanoyl)-6-propan-2-yl-7,8,9,10a-tetrahydroxanthene-4-carbaldehyde
• InChI: InChI=1S/C23H30O5/c1-12(2)8-17(25)19-20(26)15-10-23(5)7-6-14(13(3)4)9-18(23)28-22(15)16(11-24)21(19)27/h9,11-13,18,26-27H,6-8,10H2,1-5H3/t18-,23-/m1/s1
• InChI Key: IWJGCOAIVKYBPU-WZONZLPQSA-N
• Popularity: 2 references 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: 5.10

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.25%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.38%	93.56%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.39%	89.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.95%	98.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.47%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.30%	100.00%

Plants that contains it

• Eucalyptus grandis

Cross-Links

• PubChem: 10475252
• LOTUS: LTS0071852
• wikiData: Q105121678