diastovaricin II

Details

• Internal ID: 07154878-6a43-4ffa-b6e6-db9093ac8b67
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 2-acetamido-3-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22Z,24E,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid
• InChI: InChI=1S/C44H52N2O12S/c1-22-12-10-8-9-11-13-34(51)46-37-41(55)30-19-27(6)40(54)36(35(30)42(56)43(37)59-21-31(44(57)58)45-28(7)47)39(53)26(5)18-25(4)38(52)24(3)15-17-29(48)16-14-23(2)33(50)20-32(22)49/h8-15,17-19,22,24-25,29,31-32,38,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8+,12-10-,13-11-,17-15+,23-14+,26-18+/t22-,24-,25-,29-,31?,32-,38-/m0/s1
• InChI Key: VEDOKYSBCNXSGP-CGNLVAFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₂N₂O₁₂S
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.32409627 g/mol
• Topological Polar Surface Area (TPSA): 270.00 Ų
• XlogP: 4.50

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
CHEMBL2581	P07339	Cathepsin D	99.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	96.72%	95.52%
CHEMBL1937	Q92769	Histone deacetylase 2	96.52%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.01%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.43%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.39%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.29%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.13%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.24%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.07%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.84%	93.03%
CHEMBL260	Q16539	MAP kinase p38 alpha	89.76%	97.78%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.39%	90.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.93%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.63%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	86.59%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	85.37%	91.19%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.23%	96.67%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.53%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.41%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.36%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.13%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	82.89%	95.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.13%	96.77%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.90%	88.84%
CHEMBL226	P30542	Adenosine A1 receptor	81.70%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.99%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.18%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.03%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101636760
• LOTUS: LTS0121372
• wikiData: Q105284525