Reblastatin

Details

• Internal ID: 62666dfd-9512-4b90-becd-411bd1d61461
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• SMILES (Canonical): CC1CC(C(C(C=C(C(C(CCC=C(C(=O)NC2=CC(=C(C(=C2)O)OC)C1)C)OC)OC(=O)N)C)C)O)OC
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](CC/C=C(/C(=O)NC2=CC(=C(C(=C2)O)OC)C1)\C)OC)OC(=O)N)\C)C)O)OC
• InChI: InChI=1S/C29H44N2O8/c1-16-11-20-14-21(15-22(32)27(20)38-7)31-28(34)17(2)9-8-10-23(36-5)26(39-29(30)35)19(4)13-18(3)25(33)24(12-16)37-6/h9,13-16,18,23-26,32-33H,8,10-12H2,1-7H3,(H2,30,35)(H,31,34)/b17-9+,19-13+/t16-,18+,23+,24+,25-,26+/m1/s1
• InChI Key: VFJOOSVDHSUNKR-DQJDZTSCSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄N₂O₈
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.30976637 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 3.20

Synonyms

• CHEMBL267792
• SCHEMBL13009052
• BDBM50542414

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	5 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.86%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.80%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.66%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.69%	85.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	93.85%	91.03%
CHEMBL2581	P07339	Cathepsin D	92.92%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.38%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.14%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.88%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.70%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.47%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.33%	97.21%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	89.19%	97.53%
CHEMBL204	P00734	Thrombin	88.94%	96.01%
CHEMBL2535	P11166	Glucose transporter	88.87%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.87%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.46%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.28%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.17%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.09%	89.00%
CHEMBL217	P14416	Dopamine D2 receptor	86.07%	95.62%
CHEMBL1937	Q92769	Histone deacetylase 2	85.60%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.22%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.16%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.10%	97.25%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	83.22%	83.65%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.58%	85.11%
CHEMBL4581	P52732	Kinesin-like protein 1	82.53%	93.18%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.10%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	80.78%	97.05%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.31%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9807556
• LOTUS: LTS0093676
• wikiData: Q44271895