Desferrioxamine Et3

Details

• Internal ID: 0c4e3e07-e6d9-41d9-bfda-fe9fa1a8acaf
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 4,15,26-trihydroxy-1,12,23-trioxa-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone
• SMILES (Canonical): C1CC(=O)N(CCOCCNC(=O)CCC(=O)N(CCOCCNC(=O)CCC(=O)N(CCOCCNC1=O)O)O)O
• SMILES (Isomeric): C1CC(=O)N(CCOCCNC(=O)CCC(=O)N(CCOCCNC(=O)CCC(=O)N(CCOCCNC1=O)O)O)O
• InChI: InChI=1S/C24H42N6O12/c31-19-1-4-22(34)28(37)10-16-41-14-8-26-20(32)3-6-24(36)30(39)12-18-42-15-9-27-21(33)2-5-23(35)29(38)11-17-40-13-7-25-19/h37-39H,1-18H2,(H,25,31)(H,26,32)(H,27,33)
• InChI Key: BWPMIUUQPDEWKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂N₆O₁₂
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.28607080 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -5.90
• Atomic LogP (AlogP): -2.61
• H-Bond Acceptor: 12
• 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	+	0.6738	67.38%
Caco-2	-	0.8395	83.95%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5930	59.30%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9581	95.81%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6292	62.92%
P-glycoprotein inhibitior	+	0.6193	61.93%
P-glycoprotein substrate	-	0.9260	92.60%
CYP3A4 substrate	-	0.6435	64.35%
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	-	0.9858	98.58%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4517	45.17%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.8091	80.91%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5822	58.22%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4515	45.15%
Acute Oral Toxicity (c)	III	0.5710	57.10%
Estrogen receptor binding	+	0.6488	64.88%
Androgen receptor binding	-	0.6547	65.47%
Thyroid receptor binding	+	0.5913	59.13%
Glucocorticoid receptor binding	+	0.6433	64.33%
Aromatase binding	+	0.5745	57.45%
PPAR gamma	+	0.6910	69.10%
Honey bee toxicity	-	0.9284	92.84%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	94.89%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.38%	88.56%
CHEMBL2581	P07339	Cathepsin D	87.85%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	85.49%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.28%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.99%	94.66%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.33%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.97%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14671625
• LOTUS: LTS0066949
• wikiData: Q77496417