Floridanine

Details

• Internal ID: bbfb902e-f548-44dd-9e5e-71cf97d400d8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(4S,6R,7R,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
• SMILES (Canonical): CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@](C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@H](C)O)O
• InChI: InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13+,16?,20-,21+/m1/s1
• InChI Key: MPJBVZKNLCGQHF-OXDPSKHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₁NO₉
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.19988157 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.80

Synonyms

• 16958-31-9
• AKOS037623236

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	99.23%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.52%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.82%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.47%	97.25%
CHEMBL4208	P20618	Proteasome component C5	89.75%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.26%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.94%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.33%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.82%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.29%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.25%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.44%	97.14%
CHEMBL4040	P28482	MAP kinase ERK2	86.40%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.07%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.28%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.20%	93.04%
CHEMBL5028	O14672	ADAM10	80.87%	97.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.65%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.48%	86.33%

Plants that contains it

• Doronicum macrophyllum
• Jacobaea othonnae
• Packera aurea
• Senecio inaequidens

Cross-Links

• PubChem: 139291965
• LOTUS: LTS0220685
• wikiData: Q104253571