Daphmacromine J

Details

• Internal ID: 20fa677b-949a-4a0f-84ec-f3c3de55a03f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl (1'R,5'S,11'R,12'R)-3'-methyl-9'-oxo-6-propan-2-ylspiro[2,4-dihydropyran-3,15'-3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene]-12'-carboxylate
• SMILES (Canonical): CC(C)C1=CCC2(CO1)C3CCC4=C5C2(CC(C5CC4=O)C(=O)OC)CN(C3)C
• SMILES (Isomeric): CC(C)C1=CCC2(CO1)[C@@H]3CCC4=C5[C@@]2(C[C@H]([C@H]5CC4=O)C(=O)OC)CN(C3)C
• InChI: InChI=1S/C24H33NO4/c1-14(2)20-7-8-23(13-29-20)15-5-6-16-19(26)9-17-18(22(27)28-4)10-24(23,21(16)17)12-25(3)11-15/h7,14-15,17-18H,5-6,8-13H2,1-4H3/t15-,17-,18-,23?,24-/m1/s1
• InChI Key: GZJZQFLMLDVBRN-CTUXSOIKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₃NO₄
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.24095853 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.20

Synonyms

• CHEMBL2062994

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
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.41%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.17%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.96%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.68%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.77%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.12%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.69%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.97%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.94%	97.14%
CHEMBL261	P00915	Carbonic anhydrase I	86.82%	96.76%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.81%	96.77%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.32%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.46%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.91%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.84%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.76%	100.00%

Plants that contains it

• Daphniphyllum macropodum

Cross-Links

• PubChem: 70690670
• LOTUS: LTS0133733
• wikiData: Q105024423