[5-[(2R)-2-[(3R,6S,9R,11S,15S,18S,20R,21S,24R,25R,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

Details

• Internal ID: fdea9959-7ab3-4927-bfe8-460db0b1ddb2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: [5-[(2R)-2-[(3R,6S,9R,11S,15S,18S,20R,21S,24R,25R,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)CO)O)C(CC4=CC(=C(C=C4)O)OS(=O)(=O)O)O)C(CC(=O)N)O)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@@H](NC(=O)[C@H]2[C@@H]([C@H](CN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]3C[C@@H](CN3C(=O)[C@@H](NC1=O)CO)O)[C@@H](CC4=CC(=C(C=C4)O)OS(=O)(=O)O)O)[C@@H](CC(=O)N)O)C)O)O)O
• InChI: InChI=1S/C50H80N8O20S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-39(66)52-30-22-36(64)46(70)56-48(72)42-43(67)27(2)24-58(42)50(74)41(35(63)23-38(51)65)55-47(71)40(34(62)19-28-17-18-33(61)37(20-28)78-79(75,76)77)54-45(69)32-21-29(60)25-57(32)49(73)31(26-59)53-44(30)68/h17-18,20,27,29-32,34-36,40-43,46,59-64,67,70H,3-16,19,21-26H2,1-2H3,(H2,51,65)(H,52,66)(H,53,68)(H,54,69)(H,55,71)(H,56,72)(H,75,76,77)/t27-,29-,30-,31-,32+,34+,35+,36+,40-,41+,42+,43+,46-/m0/s1
• InChI Key: JXFZOXKIGUVSTD-RHOPMGLRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀N₈O₂₀S
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.52095814 g/mol
• Topological Polar Surface Area (TPSA): 463.00 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
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.70%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.80%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.12%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.37%	97.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.17%	92.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.79%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.97%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.89%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.41%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.94%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	89.90%	91.19%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.77%	91.03%
CHEMBL204	P00734	Thrombin	89.23%	96.01%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.03%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.93%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.56%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.15%	95.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.79%	96.00%
CHEMBL2535	P11166	Glucose transporter	85.14%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.98%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.15%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.11%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.03%	94.33%
CHEMBL4581	P52732	Kinesin-like protein 1	83.95%	93.18%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.10%	82.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.88%	97.29%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.54%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	82.51%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.20%	89.50%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.18%	94.01%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.12%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.09%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.70%	95.89%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.54%	96.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.51%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162967726
• LOTUS: LTS0080734
• wikiData: Q105136561