Calyculinamide A

Details

• Internal ID: 2e1fcd3c-8a83-428f-a949-a9bdc731bf4b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
• InChI: InChI=1S/C50H83N4O16P/c1-28(22-41(51)57)16-14-17-29(2)31(4)23-32(5)42(58)34(7)37(55)24-40(66-13)45-46(70-71(62,63)64)49(8,9)50(69-45)25-38(56)33(6)39(68-50)19-15-18-35-26-67-48(53-35)30(3)20-21-52-47(61)44(60)43(59)36(27-65-12)54(10)11/h14-18,22-23,26,30,32-34,36-40,42-46,55-56,58-60H,19-21,24-25,27H2,1-13H3,(H2,51,57)(H,52,61)(H2,62,63,64)/b16-14+,18-15+,28-22+,29-17+,31-23+/t30-,32+,33-,34-,36-,37-,38+,39-,40-,42+,43-,44-,45+,46-,50+/m0/s1
• InChI Key: GTJWBKWRZBNEEQ-NVWSLSKVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₃N₄O₁₆P
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.55416957 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: 1.00

Synonyms

• RefChem:123073
• 187991-80-6
• ((2R,3R,5R,7R,8S,9S)-2-((1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl)-9-((E)-3-(2-((2S)-4-(((2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl)amino)butan-2-yl)-1,3-oxazol-4-yl)prop-2-enyl)-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro(4.5)decan-3-yl) dihydrogen phosphate
• SCHEMBL31094305
• CHEBI:221759

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	99.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.16%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.66%	90.17%
CHEMBL1914	P06276	Butyrylcholinesterase	95.67%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	95.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.83%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.17%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.59%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.87%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.86%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.49%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	88.01%	88.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.84%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.89%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.97%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.93%	97.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.19%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.99%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.84%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.83%	96.38%
CHEMBL2514	O95665	Neurotensin receptor 2	82.47%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.94%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.70%	96.90%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.62%	92.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.26%	93.10%
CHEMBL3663	P62993	Growth factor receptor-bound protein 2	80.65%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10011292
• LOTUS: LTS0133262
• wikiData: Q105018907