30-(1-Hydroxyethyl)-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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: a486fd89-6ab5-401d-bf82-5ea0f89841ce
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Peptoid-peptide hybrids > Cyclosporins
• IUPAC Name: 30-(1-hydroxyethyl)-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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)N1C)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)N1C)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/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)
• InChI Key: JTOKYIBTLUQVQV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₁₁N₁₁O₁₃
• Molecular Weight: 1218.60 g/mol
• Exact Mass: 1217.83628264 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: 6.90

Synonyms

• (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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
• FT-0601616

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	99.09%	98.57%
CHEMBL2581	P07339	Cathepsin D	98.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.31%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.51%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	92.02%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.03%	85.14%
CHEMBL4072	P07858	Cathepsin B	90.63%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.23%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.94%	97.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.53%	92.12%
CHEMBL4208	P20618	Proteasome component C5	86.96%	90.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.57%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.64%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.13%	89.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.89%	89.67%
CHEMBL255	P29275	Adenosine A2b receptor	82.75%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.68%	88.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.51%	94.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.41%	91.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.20%	96.31%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.54%	95.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.36%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.36%	93.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	80.35%	92.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.22%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53395167
• LOTUS: LTS0155429
• wikiData: Q105134895