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

Details

• Internal ID: 6148b92f-11dc-42cc-bf39-2388c87bf638
• 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,9Z,11E,13E)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9-tetramethyltetradeca-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
• SMILES (Canonical): CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC=CC#N)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C\C=C\C=C\C#N)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O
• InChI: InChI=1S/C49H79N4O15P/c1-29(18-15-13-14-16-22-50)31(3)24-32(4)41(56)34(6)37(54)25-40(64-12)44-45(68-69(60,61)62)48(7,8)49(67-44)26-38(55)33(5)39(66-49)20-17-19-35-27-65-47(52-35)30(2)21-23-51-46(59)43(58)42(57)36(28-63-11)53(9)10/h13-19,24,27,30,32-34,36-45,54-58H,20-21,23,25-26,28H2,1-12H3,(H,51,59)(H2,60,61,62)/b15-13+,16-14+,19-17+,29-18-,31-24+/t30-,32+,33-,34-,36-,37-,38+,39-,40-,41+,42-,43-,44+,45-,49+/m0/s1
• InChI Key: NETBPLMLOTXQJJ-HZCONUAJSA-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): 287.00 Ų
• XlogP: 1.20

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	99.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.07%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.06%	96.38%
CHEMBL1914	P06276	Butyrylcholinesterase	96.80%	95.00%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.17%	94.73%
CHEMBL3837	P07711	Cathepsin L	93.17%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.73%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.81%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.49%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.45%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.18%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.63%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.44%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.22%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.44%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.49%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.01%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.20%	95.17%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.51%	99.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.38%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.95%	95.89%
CHEMBL5028	O14672	ADAM10	82.58%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.38%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.68%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.88%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163193466
• LOTUS: LTS0217370
• wikiData: Q105178176