[(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,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)-2,3-dihydroxy-5-methoxy-4-(methylamino)pentanoyl]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: b8102347-2ba0-41a1-9db2-01a6a6cbcc8b
• 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,11E,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)-2,3-dihydroxy-5-methoxy-4-(methylamino)pentanoyl]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/C49H79N4O15P/c1-28(19-21-50)15-13-16-29(2)31(4)23-32(5)41(56)34(7)37(54)24-40(64-12)44-45(68-69(60,61)62)48(8,9)49(67-44)25-38(55)33(6)39(66-49)18-14-17-35-26-65-47(53-35)30(3)20-22-52-46(59)43(58)42(57)36(51-10)27-63-11/h13-17,19,23,26,30,32-34,36-45,51,54-58H,18,20,22,24-25,27H2,1-12H3,(H,52,59)(H2,60,61,62)/b15-13+,17-14+,28-19-,29-16+,31-23+/t30-,32+,33-,34-,36-,37-,38+,39-,40-,41+,42-,43-,44+,45-,49+/m1/s1
• InChI Key: DRJFFABFDXTDCD-NCHPTUMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₉N₄O₁₅P
• Molecular Weight: 995.10 g/mol
• Exact Mass: 994.52795482 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 1.40

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:

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	99.49%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	99.25%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.23%	96.38%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.69%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	95.54%	94.73%
CHEMBL1914	P06276	Butyrylcholinesterase	95.03%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.62%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.65%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.38%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.19%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.48%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.14%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.90%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.22%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.87%	86.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.62%	92.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.22%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.33%	96.90%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.15%	95.58%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.24%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.65%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.83%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.19%	91.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.19%	95.17%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.66%	97.56%
CHEMBL3837	P07711	Cathepsin L	80.46%	96.61%
CHEMBL5028	O14672	ADAM10	80.19%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10772340
• LOTUS: LTS0121336
• wikiData: Q104987439