2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-27-(3-hydroxydodecanoylamino)-12-[(1S)-1-hydroxyethyl]-18-(2-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Details

• Internal ID: 70a16e26-6874-4475-9528-c3e652594178
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-27-(3-hydroxydodecanoylamino)-12-[(1S)-1-hydroxyethyl]-18-(2-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
• SMILES (Canonical): CCCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CCN)CCO)CCCN)C(C)O)C(C(=O)O)O)C(CCl)O)O
• SMILES (Isomeric): CCCCCCCCCC(CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CCN)CCO)CCCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O
• InChI: InChI=1S/C48H83ClN12O18/c1-4-6-7-8-9-10-11-13-26(64)22-34(66)53-32-24-79-48(78)36(33(65)23-49)60-46(75)37(38(67)47(76)77)61-39(68)27(5-2)54-45(74)35(25(3)63)59-43(72)28(14-12-18-50)55-42(71)31(17-21-62)58-41(70)29(15-19-51)56-40(69)30(16-20-52)57-44(32)73/h5,25-26,28-33,35-38,62-65,67H,4,6-24,50-52H2,1-3H3,(H,53,66)(H,54,74)(H,55,71)(H,56,69)(H,57,73)(H,58,70)(H,59,72)(H,60,75)(H,61,68)(H,76,77)/b27-5-/t25-,26?,28-,29-,30+,31+,32-,33+,35-,36-,37-,38?/m0/s1
• InChI Key: REUXMKNGXWSXFN-XFQUZUBOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₃ClN₁₂O₁₈
• Molecular Weight: 1151.70 g/mol
• Exact Mass: 1150.5636815 g/mol
• Topological Polar Surface Area (TPSA): 505.00 Ų
• XlogP: -4.20

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.70%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	99.59%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.30%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	98.62%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.41%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.82%	96.47%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	96.21%	92.88%
CHEMBL299	P17252	Protein kinase C alpha	95.31%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.27%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	94.76%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	94.50%	95.50%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.48%	96.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.88%	89.34%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.88%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.23%	95.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.23%	94.80%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	91.67%	95.20%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.88%	96.90%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.04%	92.32%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.92%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.13%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.87%	94.66%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.70%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.63%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	87.43%	93.18%
CHEMBL221	P23219	Cyclooxygenase-1	86.90%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	86.37%	95.93%
CHEMBL3837	P07711	Cathepsin L	86.37%	96.61%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.19%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	85.79%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.94%	100.00%
CHEMBL236	P41143	Delta opioid receptor	84.48%	99.35%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.46%	89.50%
CHEMBL2885	P07451	Carbonic anhydrase III	84.41%	87.45%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.97%	91.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.68%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.64%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	83.32%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.01%	92.29%
CHEMBL3384	Q16512	Protein kinase N1	82.46%	80.71%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.25%	94.55%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.46%	96.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.45%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.00%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.95%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.88%	98.33%
CHEMBL3401	O75469	Pregnane X receptor	80.57%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101623468
• LOTUS: LTS0024372
• wikiData: Q105235113