Daphmacromine D

Details

• Internal ID: 08e131b8-ad1c-42ff-82df-fefca68d3ace
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: methyl (1R,2'R,5S,11S,12R)-2'-ethoxy-2'-ethyl-3-methyl-9-oxospiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate
• SMILES (Canonical): CCC1(CCC2(CO1)C3CCC4=C5C2(CC(C5CC4=O)C(=O)OC)CN(C3)C)OCC
• SMILES (Isomeric): CC[C@@]1(CCC2(CO1)[C@@H]3CCC4=C5[C@@]2(C[C@H]([C@@H]5CC4=O)C(=O)OC)CN(C3)C)OCC
• InChI: InChI=1S/C25H37NO5/c1-5-25(30-6-2)10-9-23(15-31-25)16-7-8-17-20(27)11-18-19(22(28)29-4)12-24(23,21(17)18)14-26(3)13-16/h16,18-19H,5-15H2,1-4H3/t16-,18+,19-,23?,24-,25-/m1/s1
• InChI Key: ZFSSBWPJSMFMQB-FGYRZURESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₇NO₅
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.26717328 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 2.00

Synonyms

• CHEMBL2062988

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL261	P00915	Carbonic anhydrase I	98.21%	96.76%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.88%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.63%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.19%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.66%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.63%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.10%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.54%	97.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.92%	97.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.95%	92.12%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.67%	94.33%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.21%	86.67%
CHEMBL340	P08684	Cytochrome P450 3A4	81.12%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.93%	95.71%

Plants that contains it

• Daphniphyllum macropodum

Cross-Links

• PubChem: 70696900
• LOTUS: LTS0239105
• wikiData: Q105374657