Tobagolide

Details

• Internal ID: e27ec54f-f0e6-4673-8c02-646907e65fab
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters
• IUPAC Name: methyl (3S,6Z,15R)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
• SMILES (Canonical): CC(=C)C1CC2=C(C=C(O2)C(C3C(C(=CC1O)C(=O)O3)N(C)C)C(=C)C)C(=O)OC
• SMILES (Isomeric): CC(=C)C1CC2=C(C=C(O2)C([C@H]3[C@@H](/C(=C/C1O)/C(=O)O3)N(C)C)C(=C)C)C(=O)OC
• InChI: InChI=1S/C23H29NO6/c1-11(2)13-9-17-14(22(26)28-7)10-18(29-17)19(12(3)4)21-20(24(5)6)15(8-16(13)25)23(27)30-21/h8,10,13,16,19-21,25H,1,3,9H2,2,4-7H3/b15-8-/t13?,16?,19?,20-,21+/m1/s1
• InChI Key: DOCIQYRCMKIGGP-NKMQAVSXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₉NO₆
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.19948764 g/mol
• Topological Polar Surface Area (TPSA): 89.20 Ų
• XlogP: 3.20

Synonyms

• NSC697273
• NSC-697273

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
CHEMBL4040	P28482	MAP kinase ERK2	98.79%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.65%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.67%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.93%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.78%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.55%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	84.03%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.26%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.94%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.72%	96.90%
CHEMBL2535	P11166	Glucose transporter	80.30%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5470071
• LOTUS: LTS0235896
• wikiData: Q104397841