Treflorine

Details

• Internal ID: 709dd895-d750-436b-96f4-741dc532b15f
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (12Z,14Z)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone
• SMILES (Canonical): CC1C2CC(C(C=CC=C(C(C3=CC(=C(C(=C3)OC)Cl)N4CCC(C(=O)NC(C(=O)OC(CC4=O)C5(C1O5)C)C)(C)O)OC)C)OC)(NC(=O)O2)O
• SMILES (Isomeric): CC1C2CC(C(/C=C\C=C(/C(C3=CC(=C(C(=C3)OC)Cl)N4CCC(C(=O)NC(C(=O)OC(CC4=O)C5(C1O5)C)C)(C)O)OC)\C)OC)(NC(=O)O2)O
• InChI: InChI=1S/C36H48ClN3O12/c1-18-10-9-11-25(48-7)36(46)17-24(50-33(44)39-36)19(2)30-35(5,52-30)26-16-27(41)40(13-12-34(4,45)32(43)38-20(3)31(42)51-26)22-14-21(29(18)49-8)15-23(47-6)28(22)37/h9-11,14-15,19-20,24-26,29-30,45-46H,12-13,16-17H2,1-8H3,(H,38,43)(H,39,44)/b11-9-,18-10-
• InChI Key: HJMFGZLTPOZCFX-KLGURBLHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈ClN₃O₁₂
• Molecular Weight: 750.20 g/mol
• Exact Mass: 749.2926517 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 1.80

Synonyms

• 79101-55-6
• DTXSID80420449
• NSC348701
• TREFLORINE B820915K104
• NSC-348701

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.25%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.74%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.54%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.25%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.65%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.25%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	91.86%	92.98%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.22%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.43%	91.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.73%	97.31%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.43%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.85%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.70%	96.90%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.33%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.40%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.97%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.88%	89.05%
CHEMBL1871	P10275	Androgen Receptor	85.07%	96.43%
CHEMBL4208	P20618	Proteasome component C5	85.00%	90.00%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	83.80%	98.00%
CHEMBL3401	O75469	Pregnane X receptor	83.75%	94.73%
CHEMBL2535	P11166	Glucose transporter	82.81%	98.75%
CHEMBL217	P14416	Dopamine D2 receptor	82.44%	95.62%
CHEMBL1937	Q92769	Histone deacetylase 2	82.14%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.85%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.47%	89.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.67%	95.50%

Plants that contains it

• Mallotus nudiflorus

Cross-Links

• PubChem: 5477698
• LOTUS: LTS0088134
• wikiData: Q82231735