(3S,6S,9S,12R,15S,18S,21S,24S,30S)-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18,24-tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-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: 033d9d88-49be-4c72-a67c-b6cc6f735098
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Peptoid-peptide hybrids > Cyclosporins
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S)-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)-3,21,30-tri(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
• InChI: InChI=1S/C63H113N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-53,76H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52?,53-/m1/s1
• InChI Key: ZNVBEWJRWHNZMK-APUFIDQKSA-N
• Popularity: 54 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₁₃N₁₁O₁₂
• Molecular Weight: 1216.60 g/mol
• Exact Mass: 1215.85701808 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: 8.00

Synonyms

• 63775-96-2
• CyclosporinD
• Val2-cyclosporin
• 7-L-valine-cyclosporin A
• HB3860
• AKOS015896151
• F82169
• (3S,6S,9S,12R,15S,18S,21S,24S,30S)-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18,24-tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

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	98.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.09%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.27%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	92.52%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.96%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.89%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.38%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.93%	97.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.53%	92.12%
CHEMBL4072	P07858	Cathepsin B	87.43%	93.67%
CHEMBL4208	P20618	Proteasome component C5	86.76%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.64%	99.23%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.71%	88.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.20%	90.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.02%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.34%	94.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.84%	91.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.20%	96.31%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.03%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6436250
• LOTUS: LTS0121428
• wikiData: Q105380243