Nimonol

Details

• Internal ID: 1010f494-e069-4dc9-81bf-a89214ad2533
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(5R,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5=COC=C5)C)C)(C)C)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O
• InChI: InChI=1S/C28H36O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10-11,13-15,18,20,22-24,31H,7,9,12H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28-/m0/s1
• InChI Key: GDMYRVKWBYREMU-XMLHTYRRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₅
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25627424 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 4.70

Synonyms

• CHEMBL2386304

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	98.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.11%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.35%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.60%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.79%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	88.71%	91.19%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.48%	81.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.06%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.95%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.51%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.01%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.95%	91.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.63%	97.28%
CHEMBL5028	O14672	ADAM10	81.53%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.72%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

• Azadirachta indica
• Turraea pubescens

Cross-Links

• PubChem: 73356511
• LOTUS: LTS0129588
• wikiData: Q105006821