13-Cyclopentyl-13-desmethyl-erythromycin

Details

• Internal ID: 95a00a45-0671-407f-887e-d779fa66dedc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-cyclopentyl-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES (Canonical): CC1CC(C(C(O1)OC2C(C(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)O)C)C)O)C)C3CCCC3)C)OC4CC(C(C(O4)C)O)(C)OC)C)O)N(C)C
• SMILES (Isomeric): C[C@@H]1C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@H]([C@@H]([C@H](C1=O)C)O)C)C2CCCC2)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O
• InChI: InChI=1S/C40H71NO12/c1-20-18-39(8,47)36(53-38-32(44)28(41(10)11)17-21(2)49-38)24(5)33(51-29-19-40(9,48-12)35(45)26(7)50-29)25(6)37(46)52-34(27-15-13-14-16-27)23(4)31(43)22(3)30(20)42/h20-29,31-36,38,43-45,47H,13-19H2,1-12H3/t20-,21?,22+,23-,24+,25-,26?,28?,29?,31-,32?,33+,34+,35?,36-,38?,39-,40?/m1/s1
• InChI Key: GKJQBFZXGVSLLG-NLQFPUDDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₁NO₁₂
• Molecular Weight: 758.00 g/mol
• Exact Mass: 757.49762670 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 4.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.14%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.80%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.35%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.03%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.80%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.48%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.98%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.65%	95.64%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.56%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	86.75%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.72%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	85.43%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.06%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.92%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.29%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.63%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	82.95%	91.19%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.65%	85.11%
CHEMBL237	P41145	Kappa opioid receptor	81.54%	98.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.42%	94.33%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.08%	97.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.04%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.07%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586884
• LOTUS: LTS0204592
• wikiData: Q77516799