Frangufoline

Details

• Internal ID: 171b05a8-e253-4ec7-95b3-71c9ee56c20c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-(dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
• SMILES (Canonical): CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C
• SMILES (Isomeric): CC(C)CC1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C
• InChI: InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-
• InChI Key: TVUQUDJOLFMOKT-MSUUIHNZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂N₄O₄
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32060583 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: 5.20

Synonyms

• 19526-09-1
• 2-(Dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
• NSC226674
• NSC-226674
• 2-(Dimethylamino)-N-[(10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

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	99.59%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.91%	90.17%
CHEMBL3837	P07711	Cathepsin L	96.13%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.40%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	91.37%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.44%	97.64%
CHEMBL3401	O75469	Pregnane X receptor	86.34%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.08%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.81%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.92%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.90%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.50%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.46%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.13%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%

Plants that contains it

• Ceanothus sanguineus
• Melochia corchorifolia
• Ziziphus jujuba
• Ziziphus lotus
• Ziziphus nummularia

Cross-Links

• PubChem: 5317387
• LOTUS: LTS0084638
• wikiData: Q105265564