7-Deacetoxy-7-oxogedunin

Details

• Internal ID: fb48ecac-51f0-4d62-b2ad-321ba0b04882
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1R,2R,4S,7S,8S,12S,17R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
• SMILES (Canonical): CC1(C2CC(=O)C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
• SMILES (Isomeric): C[C@@]12CCC3[C@]4(C=CC(=O)C([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C
• InChI: InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15?,16-,19-,20+,23+,24-,25-,26+/m0/s1
• InChI Key: PMISPNORJONCHB-LLWDQIFWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₆
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.20423867 g/mol
• Topological Polar Surface Area (TPSA): 86.10 Ų
• XlogP: 3.30

Synonyms

• NSC 309908
• 16,17-Seco-24-nor-5alpha,13alpha,14beta,17alpha-chola-1,20,22-trien-16-oic acid, 14,15beta:21,23-diepoxy-17-hydroxy-4,4,8-trimethyl-3,7-dioxo-, delta-lactone
• D-Homo-24-nor-17-oxachola-1,20,22-triene-3,7,16-dione, 14,15:21,23-diepoxy-4,4,8-trimethyl-, (5alpha,13alpha,14beta,15beta,17aalpha)-

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	95.32%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.77%	97.09%
CHEMBL3524	P56524	Histone deacetylase 4	90.51%	92.97%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.01%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.42%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.91%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.29%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.89%	82.69%
CHEMBL301	P24941	Cyclin-dependent kinase 2	83.88%	91.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.33%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.84%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.81%	98.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.53%	85.11%

Plants that contains it

• Cedrela odorata
• Swietenia macrophylla
• Swietenia mahagoni
• Trichilia schomburgkii

Cross-Links

• PubChem: 71300386
• LOTUS: LTS0161130
• wikiData: Q104396481