Microcyclamide GL614C

Details

• Internal ID: 03fab836-7784-416d-a99e-29fb13a2e747
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (2S,4S,8S,15S,22S)-15-[(2S)-butan-2-yl]-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone
• SMILES (Canonical): CCC(C)C1C2=NC(=CS2)C(=O)N3C(CC4(C3NC(=O)N4C)O)C5=NC(=CS5)C(=O)NC(C6=NC(=C(O6)C)C(=O)N1)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N3[C@@H](C[C@@]4([C@H]3NC(=O)N4C)O)C5=NC(=CS5)C(=O)N[C@H](C6=NC(=C(O6)C)C(=O)N1)C
• InChI: InChI=1S/C26H30N8O6S2/c1-6-10(2)16-22-29-14(9-42-22)23(37)34-15(7-26(39)24(34)32-25(38)33(26)5)21-28-13(8-41-21)18(35)27-11(3)20-31-17(12(4)40-20)19(36)30-16/h8-11,15-16,24,39H,6-7H2,1-5H3,(H,27,35)(H,30,36)(H,32,38)/t10-,11-,15-,16-,24-,26-/m0/s1
• InChI Key: ILKKLNFJSSYIIX-KBCIWZPCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀N₈O₆S₂
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.17297305 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.30

Synonyms

• DTXSID401335454
• 1226495-96-0

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
CHEMBL1937	Q92769	Histone deacetylase 2	98.28%	94.75%
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.55%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.97%	85.14%
CHEMBL2243	O00519	Anandamide amidohydrolase	93.87%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.03%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.94%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.68%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.15%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.03%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	88.13%	89.63%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.52%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL325	Q13547	Histone deacetylase 1	86.95%	95.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.93%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.83%	93.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.26%	89.34%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.83%	90.08%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.75%	97.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.72%	92.68%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.64%	93.65%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.31%	90.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.80%	96.90%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.78%	88.56%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.77%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.59%	91.24%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL1829	O15379	Histone deacetylase 3	80.25%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46197259
• LOTUS: LTS0093124
• wikiData: Q77370552