Sambucoin

Details

• Internal ID: 668f609b-8c76-4bf8-b322-465a6ea3d571
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (3aS,5aS,9aR,9bR)-3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one
• InChI: InChI=1S/C15H22O3/c1-10-4-6-13(2)12(8-10)18-9-15(17)11(16)5-7-14(13,15)3/h8,12,17H,4-7,9H2,1-3H3/t12-,13-,14+,15-/m0/s1
• InChI Key: ALCGWQGTELZSPT-XQLPTFJDSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.20

Synonyms

• 90044-34-1
• DTXSID501009111
• Cyclopenta(c)(1)benzopyran-3(2H)-one, 1,3a,4,5a,8,9,9a,9b-octahydro-3a-hydroxy-7,9a,9b-trimethyl-, (3aS,5aS,9aR,9bR)-
• 3a-Hydroxy-7,9a,9b-trimethyl-1,3a,4,5a,8,9,9a,9b-octahydrobenzo[b]cyclopenta[d]pyran-3(2H)-one

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	92.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.93%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.23%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	88.47%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.02%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.24%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.74%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.32%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.16%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.97%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.44%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 119328
• LOTUS: LTS0207663
• wikiData: Q83005825