[(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11Z,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-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

Details

• Internal ID: 15329809-7e9c-4df6-8895-259a0afccabc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11Z,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-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/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14-,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m1/s1
• InChI Key: FKAWLXNLHHIHLA-FNCXUFMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₁N₄O₁₅P
• Molecular Weight: 1009.20 g/mol
• Exact Mass: 1008.54360489 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: 1.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293232	Q16637	Survival motor neuron protein	281.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.63%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	97.92%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	97.72%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.02%	96.38%
CHEMBL3401	O75469	Pregnane X receptor	95.89%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.91%	95.50%
CHEMBL3837	P07711	Cathepsin L	92.34%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.26%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.02%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.53%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.18%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.61%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.36%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.60%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.14%	93.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.54%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.89%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.48%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.40%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.81%	99.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.76%	97.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.74%	95.71%
CHEMBL5028	O14672	ADAM10	82.09%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.05%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.45%	95.58%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.11%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163188858
• LOTUS: LTS0078823
• wikiData: Q104996458