2-Acetoxycaesaldekarine

Details

• Internal ID: e15832de-4418-49af-b5d3-b430bcd3954a
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: [(1R,2S,3S,4aR,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
• SMILES (Canonical): CC1=C2CCC3(C(C(C(C(C3(C2=CC4=C1C=CO4)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)O
• SMILES (Isomeric): CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O
• InChI: InChI=1S/C26H32O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11-12,21-23,30H,8,10H2,1-7H3/t21-,22+,23-,25-,26+/m0/s1
• InChI Key: XOTNHMCJXKGKCN-RPEQPCMISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₈
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20971797 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 3.70

Synonyms

• 2-Acetoxycaesaldekarin e
• CHEMBL463937

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	98.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.40%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.66%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.04%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.46%	89.00%
CHEMBL240	Q12809	HERG	87.73%	89.76%
CHEMBL2581	P07339	Cathepsin D	85.45%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	82.15%	91.00%
CHEMBL4208	P20618	Proteasome component C5	81.84%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.59%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.34%	93.65%

Plants that contains it

• Dendrolirium tomentosum
• Eucalyptus froggattii
• Pistacia mexicana

Cross-Links

• PubChem: 44584001
• NPASS: NPC291742
• ChEMBL: CHEMBL463937
• LOTUS: LTS0171749
• wikiData: Q104399284