[(1S)-1-[4-[(2R,3R,4E,6E,8R,9R,10R,11E,13Z,15Z,17S,18R,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate

Details

• Internal ID: b56b22a7-f1b5-4235-bda2-b8553d4e6aea
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1S)-1-[4-[(2R,3R,4E,6E,8R,9R,10R,11E,13Z,15Z,17S,18R,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate
• SMILES (Canonical): CC1C=CC=C(C(C(C(C=CC(=CC(=CC(C(C=C(CC=CC(=O)OC1C2=CSC(=N2)C(CC(C)C)OC(=O)NC)C)O)C)C)C)O)C)OC)C
• SMILES (Isomeric): C[C@@H]1/C=C/C=C(/[C@@H]([C@@H]([C@@H](/C=C/C(=C\C(=C/[C@@H]([C@H](/C=C(/C/C=C/C(=O)O[C@H]1C2=CSC(=N2)[C@H](CC(C)C)OC(=O)NC)\C)O)C)\C)/C)O)C)OC)\C
• InChI: InChI=1S/C41H60N2O7S/c1-25(2)20-36(49-41(47)42-10)40-43-33(24-51-40)39-30(7)16-13-15-29(6)38(48-11)32(9)34(44)19-18-27(4)21-28(5)22-31(8)35(45)23-26(3)14-12-17-37(46)50-39/h12-13,15-19,21-25,30-32,34-36,38-39,44-45H,14,20H2,1-11H3,(H,42,47)/b16-13+,17-12+,19-18+,26-23+,27-21-,28-22-,29-15+/t30-,31+,32-,34-,35+,36+,38+,39-/m1/s1
• InChI Key: BYVUBCIRZIXXCV-DPNHFVHGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₀N₂O₇S
• Molecular Weight: 725.00 g/mol
• Exact Mass: 724.41212343 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 7.10

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL248	P08246	Leukocyte elastase	316 nM	IC50	via Super-PRED
CHEMBL2998	P56373	P2X purinoceptor 3	353 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.33%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.26%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.50%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.42%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.52%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.48%	90.71%
CHEMBL5028	O14672	ADAM10	86.21%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	85.88%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.20%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.13%	97.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.84%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.14%	91.07%
CHEMBL3891	P07384	Calpain 1	82.81%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.26%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.67%	96.90%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.91%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.81%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.22%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187573
• LOTUS: LTS0221387
• wikiData: Q104949957