[[(2R,3R,4S,6R)-6-[[(1S,3R,6R,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-4-formyl-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]amino] acetate

Details

• Internal ID: 4226fb25-0831-4b03-a0a5-259dbe8cd089
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [[(2R,3R,4S,6R)-6-[[(1S,3R,6R,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-4-formyl-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]amino] acetate
• InChI: InChI=1S/C61H88N2O21/c1-27-14-17-43(79-48-25-59(11,63(72)73)55(35(9)78-48)62-84-36(10)65)28(2)19-38-20-37(26-64)31(5)24-61(38)57(70)49(58(71)83-61)56(69)60(12)40(27)16-15-39-50(60)29(3)18-30(4)52(39)81-47-23-44(51(68)32(6)75-47)80-45-22-42(67)54(34(8)77-45)82-46-21-41(66)53(74-13)33(7)76-46/h14-16,19-20,26,29-35,38-48,50-55,62,66-69H,17-18,21-25H2,1-13H3/b27-14+,28-19+,56-49?/t29-,30-,31+,32-,33-,34-,35+,38+,39-,40-,41+,42+,43-,44+,45-,46+,47-,48-,50+,51-,52-,53-,54-,55-,59-,60+,61-/m0/s1
• InChI Key: UUTSUDGQGZAXEW-ZGFIGGEESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₈N₂O₂₁
• Molecular Weight: 1185.30 g/mol
• Exact Mass: 1184.58795782 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: 5.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.02%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.46%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	92.28%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.74%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.83%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.46%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.24%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.52%	95.64%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.97%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	87.65%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.06%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.18%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.14%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.44%	93.56%
CHEMBL5028	O14672	ADAM10	82.86%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.72%	92.88%
CHEMBL4208	P20618	Proteasome component C5	81.37%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.49%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.35%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587203
• LOTUS: LTS0132101
• wikiData: Q77560350