Ansacarbamitocin A1

Details

• Internal ID: 4adf6b82-fed0-40e4-bb42-01b6064cb439
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides
• IUPAC Name: [(2S,3S,4S,5S,6S)-3-carbamoyloxy-6-[(3E,5E,7R,8S,12S,13S,14E,16S)-21-chloro-8,22-dihydroxy-7-methoxy-3,13,15-trimethyl-16-(methylcarbamoyloxy)-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaen-19-yl]-5-hydroxy-4-methoxyoxan-2-yl]methyl acetate
• InChI: InChI=1S/C38H51ClN4O15/c1-18-9-8-10-28(52-6)38(51)16-26(57-37(50)42-38)20(3)12-19(2)25(56-36(49)41-5)15-29(46)43(23-13-22(11-18)14-24(45)30(23)39)34-31(47)33(53-7)32(58-35(40)48)27(55-34)17-54-21(4)44/h8-10,12-14,20,25-28,31-34,45,47,51H,11,15-17H2,1-7H3,(H2,40,48)(H,41,49)(H,42,50)/b10-8+,18-9+,19-12+/t20-,25-,26-,27-,28+,31-,32-,33-,34-,38-/m0/s1
• InChI Key: KOPAOFAMVCIMRZ-CAHPWJRFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₁ClN₄O₁₅
• Molecular Weight: 839.30 g/mol
• Exact Mass: 838.3039446 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 1.30

Synonyms

• CHEMBL399038

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.37%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.61%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.23%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	98.19%	83.82%
CHEMBL220	P22303	Acetylcholinesterase	97.99%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.39%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.10%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.21%	97.21%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.73%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.87%	85.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.46%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.21%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.53%	94.73%
CHEMBL1914	P06276	Butyrylcholinesterase	89.48%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.59%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.39%	96.77%
CHEMBL4208	P20618	Proteasome component C5	88.02%	90.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.75%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.23%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.71%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	83.71%	91.19%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	83.66%	97.03%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.63%	97.53%
CHEMBL5255	O00206	Toll-like receptor 4	83.19%	92.50%
CHEMBL204	P00734	Thrombin	83.00%	96.01%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.43%	91.07%
CHEMBL5957	P21589	5'-nucleotidase	82.10%	97.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.75%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.16%	100.00%
CHEMBL5028	O14672	ADAM10	80.94%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.63%	91.03%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.57%	94.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44445196
• LOTUS: LTS0075449
• wikiData: Q105143916