[Val7]lichenysin G15

Details

• Internal ID: 811d1e6f-c95a-40af-9f6d-e81e8d11ad9c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
• SMILES (Canonical): CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)N
• SMILES (Isomeric): CCC(C)CCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)N
• InChI: InChI=1S/C52H92N8O12/c1-13-34(12)20-18-16-14-15-17-19-21-35-27-42(62)54-36(22-23-41(53)61)46(65)55-37(24-29(2)3)47(66)56-38(25-30(4)5)49(68)59-44(32(8)9)51(70)58-40(28-43(63)64)48(67)57-39(26-31(6)7)50(69)60-45(33(10)11)52(71)72-35/h29-40,44-45H,13-28H2,1-12H3,(H2,53,61)(H,54,62)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,63,64)/t34?,35?,36-,37-,38+,39+,40-,44-,45-/m0/s1
• InChI Key: RERWMTKHDRRQPC-WXXNZXMZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₂N₈O₁₂
• Molecular Weight: 1021.30 g/mol
• Exact Mass: 1020.68347040 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: 7.80

Synonyms

• (Val7)lichenysin G15
• 2-[(3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
• 2-((3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl)acetic acid
• 2-((3S,6R,9S,12S,15R,18S,21S)-5,8,11,14,17,20,23-Heptahydroxy-21-(2-(C-hydroxycarbonimidoyl)ethyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl)acetate
• 2-[(3S,6R,9S,12S,15R,18S,21S)-5,8,11,14,17,20,23-Heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetate
• RefChem:70551
• CHEBI:198106

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	98.89%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	98.59%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.74%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	93.10%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.08%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.67%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	92.22%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	91.29%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.61%	93.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	89.13%	92.32%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.02%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.72%	85.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.52%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.46%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.89%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.43%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.40%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	85.17%	98.03%
CHEMBL230	P35354	Cyclooxygenase-2	84.17%	89.63%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.75%	96.11%
CHEMBL1949	P62937	Cyclophilin A	83.70%	98.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.24%	99.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.79%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	82.51%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.79%	98.75%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.39%	94.66%
CHEMBL1628481	P35414	Apelin receptor	81.06%	97.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.23%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.17%	88.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.03%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583267
• LOTUS: LTS0137507
• wikiData: Q75057956