[(1S)-1-[4-[(2S,3S,8S,9S,10R,17S,18S)-18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate

Details

• Internal ID: 1dc1d8c5-b1c2-4e32-8729-a83858b9efd2
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1S)-1-[4-[(2S,3S,8S,9S,10R,17S,18S)-18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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=C(C(=O)OC1C2=CSC(=N2)C(CC(C)C)OC(=O)NC)C)C)O)C)C)C)OC3C(C(C(C(O3)CO)O)O)O)C)OC)C
• SMILES (Isomeric): C[C@H]1C=CC=C([C@H]([C@H]([C@@H](C=CC(=CC(=C[C@@H]([C@@H](C=C(CC=C(C(=O)O[C@@H]1C2=CSC(=N2)[C@H](CC(C)C)OC(=O)NC)C)C)O)C)C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC)C
• InChI: InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1
• InChI Key: JOMXBNJRLRZHRP-FHBZPYIYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂N₂O₁₂S
• Molecular Weight: 901.20 g/mol
• Exact Mass: 900.48059691 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 5.90

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.38%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	95.96%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.33%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	95.11%	83.82%
CHEMBL220	P22303	Acetylcholinesterase	93.47%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL5028	O14672	ADAM10	89.27%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.86%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.33%	93.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.11%	92.29%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.04%	97.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.89%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.52%	96.90%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.98%	98.05%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.06%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.49%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.50%	97.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.25%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.06%	96.47%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.98%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.48%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.15%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.06%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586372
• LOTUS: LTS0088438
• wikiData: Q77505172