Desferrioxamine X5

Details

• Internal ID: ca586aa3-cd22-47fb-86b9-749738a30bf0
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 1,12-dihydroxy-1,6,12,17,23,28-hexazacyclotetratriacontane-2,5,13,16,24,27-hexone
• SMILES (Canonical): C1CCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCC1)O)O
• SMILES (Isomeric): C1CCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCC1)O)O
• InChI: InChI=1S/C28H50N6O8/c35-23-11-12-24(36)30-18-6-3-7-19-31-25(37)13-16-28(40)34(42)22-10-4-8-20-32-26(38)14-15-27(39)33(41)21-9-2-1-5-17-29-23/h41-42H,1-22H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
• InChI Key: ZPTDLADXBZCOAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₀N₆O₈
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.36901257 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: -1.60

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
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.15%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.49%	85.14%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.57%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.34%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.42%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	81.62%	83.82%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.49%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.12%	93.03%
CHEMBL4208	P20618	Proteasome component C5	80.86%	90.00%

Plants that contains it

• Allium ampeloprasum
• Allium sativum
• Aloe vera
• Amelanchier canadensis
• Bryonia alba
• Catharanthus roseus
• Daucus carota
• Deschampsia antarctica
• Elaeagnus angustifolia
• Ferula tenuisecta
• Fumaria vaillantii
• Helianthus annuus
• Hibiscus cannabinus
• Hordeum vulgare
• Marchantia polymorpha
• Murraya koenigii
• Portulaca oleracea
• Ruta graveolens
• Salix reticulata
• Solanum argentinum
• Urtica dioica

Cross-Links

• PubChem: 85625752
• LOTUS: LTS0249963
• wikiData: Q104252232