Cochinchinoxanthone

Details

• Internal ID: 451e885e-bc29-46dd-b0eb-cfe7d67fd984
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (1R,2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
• SMILES (Canonical): CC(=CCC12C(=O)C3CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C
• SMILES (Isomeric): CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C
• InChI: InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3/t12-,17+,22+,23-/m0/s1
• InChI Key: XCRBRZWMQVMPIY-OJVGWFQVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₆
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.50

Synonyms

• CHEMBL1782238
• CHEBI:67545
• Cochichinoxanthone
• BDBM50346333
• Q27136014
• (1S,3aR,5R,12aR)-3,3a,4,5-tetrahydro-8,10-dihydroxy-3,3-dimethyl-1-(3-methyl-2-buten-1-yl)-1, 5-methano-1H,7H-furo[3,4-d]xanthene-7,13-dione
• (1S,3aR,5R,12aR)-8,10-dihydroxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione

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	99.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.06%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.38%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.61%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	91.39%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.65%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.18%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.52%	99.23%
CHEMBL4208	P20618	Proteasome component C5	86.39%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.40%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.14%	96.12%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.87%	91.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.56%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.99%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.90%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.00%	90.71%

Plants that contains it

• Cratoxylum cochinchinense

Cross-Links

• PubChem: 53355017
• NPASS: NPC43490
• ChEMBL: CHEMBL1782238
• LOTUS: LTS0250649
• wikiData: Q27136014