Opantimycin A

Details

• Internal ID: 53806e27-b86b-4447-a8a1-9d393d467542
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: [1-[(2R,3R)-2-benzyl-4,4-dimethyl-5-oxooxolan-3-yl]oxy-1-oxopropan-2-yl] (Z)-2-[(3-formamido-2-hydroxybenzoyl)amino]but-2-enoate
• SMILES (Canonical): CC=C(C(=O)OC(C)C(=O)OC1C(OC(=O)C1(C)C)CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)NC=O)O
• SMILES (Isomeric): C/C=C(/C(=O)OC(C)C(=O)O[C@H]1[C@H](OC(=O)C1(C)C)CC2=CC=CC=C2)\NC(=O)C3=C(C(=CC=C3)NC=O)O
• InChI: InChI=1S/C28H30N2O9/c1-5-19(30-24(33)18-12-9-13-20(22(18)32)29-15-31)26(35)37-16(2)25(34)39-23-21(38-27(36)28(23,3)4)14-17-10-7-6-8-11-17/h5-13,15-16,21,23,32H,14H2,1-4H3,(H,29,31)(H,30,33)/b19-5-/t16?,21-,23+/m1/s1
• InChI Key: BRZRVXWZGLSOSL-TXBIFTIGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀N₂O₉
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.19513054 g/mol
• Topological Polar Surface Area (TPSA): 157.00 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
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.19%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.47%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.77%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.66%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.77%	89.34%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.64%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.95%	99.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.32%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.59%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.98%	96.47%
CHEMBL3891	P07384	Calpain 1	84.22%	93.04%
CHEMBL2535	P11166	Glucose transporter	83.13%	98.75%
CHEMBL5028	O14672	ADAM10	82.55%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.24%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.72%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.34%	97.14%
CHEMBL4072	P07858	Cathepsin B	80.36%	93.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.30%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.15%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589401
• LOTUS: LTS0219977
• wikiData: Q104945104