5-(diaminomethylideneamino)-2-[[6,7,11-trihydroxy-12-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]dodeca-2,4-dienoyl]amino]pentanoic acid

Details

• Internal ID: b156e4d2-176c-4e3d-b798-dc09e364b206
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[6,7,11-trihydroxy-12-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]dodeca-2,4-dienoyl]amino]pentanoic acid
• SMILES (Canonical): CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CCCC(C(C=CC=CC(=O)NC(CCCN=C(N)N)C(=O)O)O)O)O)(C)C)OC)OCO2)O)OC)C
• SMILES (Isomeric): CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CCCC(C(C=CC=CC(=O)NC(CCCN=C(N)N)C(=O)O)O)O)O)(C)C)OC)OCO2)O)OC)C
• InChI: InChI=1S/C39H65N5O14/c1-21-19-39(54-7,58-23(3)22(21)2)32(49)34(50)44-35-31-30(55-20-56-35)33(53-6)38(4,5)28(57-31)18-24(45)12-10-15-27(47)26(46)14-8-9-16-29(48)43-25(36(51)52)13-11-17-42-37(40)41/h8-9,14,16,22-28,30-33,35,45-47,49H,1,10-13,15,17-20H2,2-7H3,(H,43,48)(H,44,50)(H,51,52)(H4,40,41,42)
• InChI Key: XAFCNBUPFXGRRK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₅N₅O₁₄
• Molecular Weight: 828.00 g/mol
• Exact Mass: 827.45280176 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -0.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.95%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.14%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.78%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.59%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.51%	95.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	93.39%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.33%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.64%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.88%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.27%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.64%	98.05%
CHEMBL340	P08684	Cytochrome P450 3A4	89.60%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.02%	93.00%
CHEMBL204	P00734	Thrombin	87.01%	96.01%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.85%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.84%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.43%	91.24%
CHEMBL2514	O95665	Neurotensin receptor 2	84.22%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.16%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.57%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.47%	94.73%
CHEMBL5028	O14672	ADAM10	83.28%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	82.12%	95.38%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.67%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.39%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.22%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.38%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.16%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162893169
• LOTUS: LTS0079680
• wikiData: Q105323891