RS-22C

Details

• Internal ID: 4925541c-5cc5-4d65-b948-2dec9f82ebf5
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C56H95N3O17/c1-34-18-14-15-22-51(70)75-53(37(4)19-13-11-9-10-12-16-25-59-55(57-7)58-8)38(5)21-17-20-35(2)45(63)28-41(61)26-40(60)27-42(74-52(71)32-50(68)69)29-43-30-48(66)54(72)56(73,76-43)33-49(67)36(3)23-24-44(62)39(6)47(65)31-46(34)64/h9-10,14-15,17-18,20-22,34,36-49,53-54,60-67,72-73H,11-13,16,19,23-33H2,1-8H3,(H,68,69)(H2,57,58,59)/b10-9+,18-14+,21-17+,22-15+,35-20+
• InChI Key: QZHGHZHNPQLENX-IPSANITBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₅N₃O₁₇
• Molecular Weight: 1082.40 g/mol
• Exact Mass: 1081.66614857 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: 4.30

Synonyms

• 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-Dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid

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	99.52%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.85%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.41%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.14%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.09%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.74%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.50%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.77%	97.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.44%	97.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.89%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.90%	96.90%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.39%	87.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.23%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	89.14%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.35%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.25%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.48%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.56%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.93%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.48%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.63%	93.56%
CHEMBL5028	O14672	ADAM10	82.76%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.62%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.58%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.48%	94.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.27%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.08%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10260592
• LOTUS: LTS0096607
• wikiData: Q77497495