Albothricin

Details

• Internal ID: ecd23738-b0f7-47d1-b5d5-769c1099a06f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: [(2S,3S,4R,5R,6R)-6-[[(3aR,7aR)-5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3,6-diaminohexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
• SMILES (Canonical): CN1CCC2C(C1=O)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCN)N
• SMILES (Isomeric): CN1CC[C@@H]2[C@H](C1=O)N=C(N2)N[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCN)N
• InChI: InChI=1S/C20H36N8O7/c1-28-6-4-10-13(18(28)32)26-20(24-10)27-17-14(25-12(30)7-9(22)3-2-5-21)15(31)16(35-19(23)33)11(8-29)34-17/h9-11,13-17,29,31H,2-8,21-22H2,1H3,(H2,23,33)(H,25,30)(H2,24,26,27)/t9-,10+,11-,13+,14+,15+,16+,17+/m0/s1
• InChI Key: OMOKIMHQSCTDRA-HOOARHKFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆N₈O₇
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.27069552 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: -4.30

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
CHEMBL4040	P28482	MAP kinase ERK2	99.56%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.41%	96.09%
CHEMBL204	P00734	Thrombin	98.47%	96.01%
CHEMBL2581	P07339	Cathepsin D	97.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.27%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.49%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.18%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.99%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.89%	98.05%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.78%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.71%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.33%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.95%	94.66%
CHEMBL4581	P52732	Kinesin-like protein 1	88.65%	93.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.82%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.59%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.71%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.39%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.33%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.00%	85.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.93%	82.86%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.74%	88.42%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	84.71%	92.38%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.40%	97.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.35%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.19%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.49%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.67%	97.79%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.87%	89.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.86%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.70%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.49%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589009
• LOTUS: LTS0079681
• wikiData: Q105194433