27-(1-Hydroxyethyl)-30-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Details

• Internal ID: c6a66fe4-fea5-4b8e-89f8-68ca93ebe077
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 27-(1-hydroxyethyl)-30-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES (Canonical): CC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)O)O
• SMILES (Isomeric): CC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)O)O
• InChI: InChI=1S/C61H109N11O13/c1-24-25-26-38(14)51(75)49-55(79)65-48(41(17)73)60(84)67(18)31-46(74)68(19)42(27-32(2)3)54(78)64-47(36(10)11)61(85)69(20)43(28-33(4)5)53(77)62-39(15)52(76)63-40(16)57(81)70(21)44(29-34(6)7)58(82)71(22)45(30-35(8)9)59(83)72(23)50(37(12)13)56(80)66-49/h24-25,32-45,47-51,73,75H,26-31H2,1-23H3,(H,62,77)(H,63,76)(H,64,78)(H,65,79)(H,66,80)
• InChI Key: TZCUXJXFGWPMBF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₉N₁₁O₁₃
• Molecular Weight: 1204.60 g/mol
• Exact Mass: 1203.82063257 g/mol
• Topological Polar Surface Area (TPSA): 308.00 Ų
• XlogP: 6.80

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
CHEMBL1949	P62937	Cyclophilin A	98.96%	98.57%
CHEMBL2581	P07339	Cathepsin D	98.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.92%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	93.45%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.05%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.73%	92.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.24%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.85%	97.09%
CHEMBL4208	P20618	Proteasome component C5	87.69%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.56%	85.14%
CHEMBL4072	P07858	Cathepsin B	84.76%	93.67%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.69%	90.93%
CHEMBL333	P08253	Matrix metalloproteinase-2	83.83%	96.31%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.94%	95.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.05%	94.66%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.73%	94.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.70%	88.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.52%	89.67%
CHEMBL228	P31645	Serotonin transporter	81.38%	95.51%
CHEMBL2996	Q05655	Protein kinase C delta	80.82%	97.79%
CHEMBL255	P29275	Adenosine A2b receptor	80.72%	98.59%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.44%	93.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.14%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.12%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75015786
• LOTUS: LTS0192855
• wikiData: Q105268016