Roquefortine F

Details

• Internal ID: 5bb1c764-4ca8-4798-8cae-bf0410699504
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (1R,4E,7S,9R)-4-(1H-imidazol-5-ylmethylidene)-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• SMILES (Canonical): CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1N(C5=CC=CC=C25)OC
• SMILES (Isomeric): CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1N(C5=CC=CC=C25)OC
• InChI: InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29)/b16-10+/t18-,21+,23+/m0/s1
• InChI Key: UGXLTDJSORIITQ-QTJDKHMESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅N₅O₃
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.19573968 g/mol
• Topological Polar Surface Area (TPSA): 90.60 Ų
• XlogP: 3.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.02%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.38%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.58%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.07%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.79%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.77%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.85%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	85.32%	92.97%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.86%	94.62%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.34%	96.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.18%	94.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.06%	94.78%
CHEMBL1937	Q92769	Histone deacetylase 2	80.41%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.39%	91.07%
CHEMBL217	P14416	Dopamine D2 receptor	80.29%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25223215
• LOTUS: LTS0219274
• wikiData: Q105272626