Synechobactin C

Details

• Internal ID: 862db330-5269-4477-95d8-d3e1b6abc232
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-[3-[hydroxy(octanoyl)amino]propylamino]-4-oxobutanoic acid
• SMILES (Canonical): CCCCCCCC(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O
• SMILES (Isomeric): CCCCCCCC(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O
• InChI: InChI=1S/C22H40N4O9/c1-3-4-5-6-7-10-20(30)26(35)14-9-12-24-19(29)16-22(33,21(31)32)15-18(28)23-11-8-13-25(34)17(2)27/h33-35H,3-16H2,1-2H3,(H,23,28)(H,24,29)(H,31,32)
• InChI Key: LPWDCGVTZOZWBF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₀N₄O₉
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.27952887 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6174	61.74%
Caco-2	-	0.8386	83.86%
Blood Brain Barrier	+	0.6330	63.30%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6595	65.95%
OATP2B1 inhibitior	-	0.7194	71.94%
OATP1B1 inhibitior	+	0.8774	87.74%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5521	55.21%
P-glycoprotein inhibitior	-	0.4605	46.05%
P-glycoprotein substrate	+	0.5175	51.75%
CYP3A4 substrate	+	0.5713	57.13%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.7087	70.87%
CYP2C9 inhibition	-	0.7979	79.79%
CYP2C19 inhibition	-	0.7417	74.17%
CYP2D6 inhibition	-	0.8850	88.50%
CYP1A2 inhibition	-	0.8116	81.16%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5159	51.59%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.8426	84.26%
Skin irritation	-	0.7899	78.99%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5078	50.78%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5166	51.66%
skin sensitisation	-	0.8315	83.15%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7893	78.93%
Acute Oral Toxicity (c)	III	0.5903	59.03%
Estrogen receptor binding	+	0.5682	56.82%
Androgen receptor binding	+	0.6610	66.10%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	-	0.4851	48.51%
Aromatase binding	-	0.5096	50.96%
PPAR gamma	+	0.5328	53.28%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7130	71.30%
Fish aquatic toxicity	+	0.7562	75.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.22%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.69%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.00%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.16%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL2664	P23526	Adenosylhomocysteinase	87.23%	86.67%
CHEMBL230	P35354	Cyclooxygenase-2	87.06%	89.63%
CHEMBL5255	O00206	Toll-like receptor 4	83.49%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.75%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.18%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.62%	93.56%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.39%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778357
• LOTUS: LTS0152417
• wikiData: Q104246430