Azadiradionolide

Details

• Internal ID: de26052a-3273-4001-a45d-ce77083c9ca8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(5R,7R,8R,9R,10R,13R,17R)-4,4,8,10,13-pentamethyl-3,16-dioxo-17-(5-oxo-2H-furan-4-yl)-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CC(=O)C(C4(CC3)C)C5=CCOC5=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@H]([C@]4(CC3)C)C5=CCOC5=O)C)C
• InChI: InChI=1S/C28H34O6/c1-15(29)34-22-14-19-25(2,3)21(31)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)13-17(30)23(27)16-9-12-33-24(16)32/h8-9,11,13,18-19,22-23H,7,10,12,14H2,1-6H3/t18-,19+,22-,23-,26-,27+,28-/m1/s1
• InChI Key: ANQXYDNAHFDKKH-AFEVRESMSA-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): 86.70 Ų
• XlogP: 4.10

Synonyms

• CHEBI:67290
• Q27135749
• (5alpha,7alpha,17alpha)-4,4,8-trimethyl-3,16-dioxo-17-(2-oxo-2,5-dihydrofuran-3-yl)androsta-1,14-dien-7-yl acetate
• 24,25,26,27-tetranorapoeupha-7alpha-acetoxy-21,23-epoxy-1,14,20(22)-trien-3,16,21-trione

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	97.42%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.95%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.06%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.89%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.78%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.59%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.92%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.85%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.55%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.54%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.03%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.27%	94.08%
CHEMBL5028	O14672	ADAM10	86.03%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.76%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.55%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.58%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.50%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.51%	94.62%

Plants that contains it

• Azadirachta indica
• Solanum lycopersicum

Cross-Links

• PubChem: 70697889
• LOTUS: LTS0195857
• wikiData: Q27135749