Desferrioxamine Et2

Details

• Internal ID: 02bb6718-ce91-495b-8642-cb5f264b2144
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 4,15,26-trihydroxy-1,12-dioxa-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone
• SMILES (Canonical): C1CCNC(=O)CCC(=O)N(CCOCCNC(=O)CCC(=O)N(CCOCCNC(=O)CCC(=O)N(CC1)O)O)O
• SMILES (Isomeric): C1CCNC(=O)CCC(=O)N(CCOCCNC(=O)CCC(=O)N(CCOCCNC(=O)CCC(=O)N(CC1)O)O)O
• InChI: InChI=1S/C25H44N6O11/c32-20-4-8-24(36)30(39)14-18-42-17-12-28-22(34)6-9-25(37)31(40)15-19-41-16-11-27-21(33)5-7-23(35)29(38)13-3-1-2-10-26-20/h38-40H,1-19H2,(H,26,32)(H,27,33)(H,28,34)
• InChI Key: VMAKIHJOJUFDPN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₄N₆O₁₁
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.30680624 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -1.45
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

• 4,15,26-trihydroxy-1,12-dioxa-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone
• RefChem:132179
• CHEBI:200586

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6738	67.38%
Caco-2	-	0.8500	85.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5930	59.30%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.9450	94.50%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6254	62.54%
P-glycoprotein inhibitior	+	0.6447	64.47%
P-glycoprotein substrate	-	0.9020	90.20%
CYP3A4 substrate	-	0.5787	57.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.9173	91.73%
CYP2C9 inhibition	-	0.8874	88.74%
CYP2C19 inhibition	-	0.8893	88.93%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	-	0.9038	90.38%
CYP2C8 inhibition	-	0.9603	96.03%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4517	45.17%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.8110	81.10%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6357	63.57%
Acute Oral Toxicity (c)	III	0.5710	57.10%
Estrogen receptor binding	+	0.6536	65.36%
Androgen receptor binding	-	0.5907	59.07%
Thyroid receptor binding	+	0.5817	58.17%
Glucocorticoid receptor binding	+	0.6229	62.29%
Aromatase binding	+	0.5688	56.88%
PPAR gamma	+	0.7109	71.09%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.9140	91.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.43%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.61%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.39%	88.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.29%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.92%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.55%	97.09%
CHEMBL3384	Q16512	Protein kinase N1	81.39%	80.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.36%	93.40%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.32%	94.66%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.54%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14671624
• LOTUS: LTS0150707
• wikiData: Q77279259