Desferrioxamine X2

Details

• Internal ID: 6013b046-7d9c-47f9-891a-66bb68a5f0ea
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclotriacontane-2,5,12,15,22,25-hexone
• SMILES (Canonical): C1CCN(C(=O)CCC(=O)NCCCCN(C(=O)CCC(=O)NCCCCN(C(=O)CCC(=O)NC1)O)O)O
• SMILES (Isomeric): C1CCN(C(=O)CCC(=O)NCCCCN(C(=O)CCC(=O)NCCCCN(C(=O)CCC(=O)NC1)O)O)O
• InChI: InChI=1S/C24H42N6O9/c31-19-7-10-23(35)29(38)17-5-2-15-27-21(33)9-12-24(36)30(39)18-6-3-14-26-20(32)8-11-22(34)28(37)16-4-1-13-25-19/h37-39H,1-18H2,(H,25,31)(H,26,32)(H,27,33)
• InChI Key: DDJODPOFWJITNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂N₆O₉
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.30132694 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -0.32
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8458	84.58%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7099	70.99%
OATP2B1 inhibitior	-	0.7161	71.61%
OATP1B1 inhibitior	+	0.9684	96.84%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5860	58.60%
P-glycoprotein inhibitior	-	0.4453	44.53%
P-glycoprotein substrate	-	0.9371	93.71%
CYP3A4 substrate	-	0.6497	64.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8321	83.21%
CYP3A4 inhibition	-	0.8674	86.74%
CYP2C9 inhibition	-	0.8768	87.68%
CYP2C19 inhibition	-	0.8802	88.02%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.8860	88.60%
CYP2C8 inhibition	-	0.9950	99.50%
CYP inhibitory promiscuity	-	0.9947	99.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.4593	45.93%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.7415	74.15%
Skin irritation	-	0.7432	74.32%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4152	41.52%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6718	67.18%
Acute Oral Toxicity (c)	III	0.5941	59.41%
Estrogen receptor binding	+	0.6892	68.92%
Androgen receptor binding	-	0.5312	53.12%
Thyroid receptor binding	+	0.5616	56.16%
Glucocorticoid receptor binding	-	0.5248	52.48%
Aromatase binding	-	0.5348	53.48%
PPAR gamma	+	0.6396	63.96%
Honey bee toxicity	-	0.9634	96.34%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.8923	89.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.94%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.45%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.57%	88.56%
CHEMBL4208	P20618	Proteasome component C5	83.02%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.54%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.16%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.95%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.65%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14671618
• LOTUS: LTS0189094
• wikiData: Q75062670