12beta-Hydroxycoroglaucigenin

Details

• Internal ID: b46298a8-8ccf-4c59-bef7-94b33f8f3caf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC12C(CCC1(C3CCC4CC(CCC4(C3CC2O)CO)O)O)C5=CC(=O)OC5
• SMILES (Isomeric): C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3C[C@H]2O)CO)O)O)C5=CC(=O)OC5
• InChI: InChI=1S/C23H34O6/c1-21-16(13-8-20(27)29-11-13)5-7-23(21,28)17-3-2-14-9-15(25)4-6-22(14,12-24)18(17)10-19(21)26/h8,14-19,24-26,28H,2-7,9-12H2,1H3/t14-,15-,16+,17+,18-,19+,21-,22+,23-/m0/s1
• InChI Key: HTBPPXIZDUWCFX-HGSYIYTCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₆
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.23553880 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -0.10

Synonyms

• CHEMBL522203

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.76%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.86%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.65%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.40%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.46%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.50%	95.89%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.29%	91.38%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.37%	98.46%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.68%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.38%	92.62%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.01%	92.32%

Plants that contains it

• Anemone narcissiflora
• Asclepias curassavica
• Hyperbaena columbica
• Viburnum lantanoides

Cross-Links

• PubChem: 11876182
• NPASS: NPC196471
• ChEMBL: CHEMBL522203
• LOTUS: LTS0238264
• wikiData: Q105033353