17-Hydroxyazadiradione

Details

• Internal ID: f0864b5e-1082-45f0-bc52-af9be9fa6a80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(5R,7R,8R,9R,10R,13R,17S)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CC(=O)C(C4(CC3)C)(C5=COC=C5)O)C)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C
• InChI: InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1
• InChI Key: QXKHBVSTPRHRQV-CWUDDJIGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₆
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.23553880 g/mol
• Topological Polar Surface Area (TPSA): 93.80 Ų
• XlogP: 3.90

Synonyms

• CHEBI:67284
• 17beta-hydroxyazadiradione
• CHEMBL1774390
• DTXSID801314468
• Q27135743
• (5alpha,7alpha,13alpha,17beta)-17-(furan-3-yl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate
• 67106-58-5

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.12%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.71%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.72%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.34%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.68%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	85.82%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	85.65%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.74%	97.25%
CHEMBL5028	O14672	ADAM10	83.65%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.84%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.80%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.45%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.18%	97.14%

Plants that contains it

• Azadirachta indica

Cross-Links

• PubChem: 52951892
• NPASS: NPC224394
• ChEMBL: CHEMBL1774390
• LOTUS: LTS0254020
• wikiData: Q27135743