Petrobactin disulfonate

Details

• Internal ID: 6ceacc67-0955-4d81-be8e-d76fb5d4aaef
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzenesulfonic acids and derivatives
• IUPAC Name: 2-[2-[4-[3-[(3,4-dihydroxy-2-sulfobenzoyl)amino]propylamino]butylamino]-2-oxoethyl]-4-[3-[3-[(3,4-dihydroxy-2-sulfobenzoyl)amino]propylamino]propylamino]-2-hydroxy-4-oxobutanoic acid
• InChI: InChI=1S/C33H48N6O17S2/c40-22-8-6-20(28(26(22)44)57(51,52)53)30(46)38-16-4-12-34-10-1-2-14-36-24(42)18-33(50,32(48)49)19-25(43)37-15-3-11-35-13-5-17-39-31(47)21-7-9-23(41)27(45)29(21)58(54,55)56/h6-9,34-35,40-41,44-45,50H,1-5,10-19H2,(H,36,42)(H,37,43)(H,38,46)(H,39,47)(H,48,49)(H,51,52,53)(H,54,55,56)
• InChI Key: INEBHVJGRUNOLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₈N₆O₁₇S₂
• Molecular Weight: 864.90 g/mol
• Exact Mass: 864.25173643 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: -7.00
• Atomic LogP (AlogP): -1.88
• H-Bond Acceptor: 16
• H-Bond Donor: 14
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5641	56.41%
Caco-2	-	0.8628	86.28%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3959	39.59%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7609	76.09%
P-glycoprotein inhibitior	+	0.7362	73.62%
P-glycoprotein substrate	+	0.7231	72.31%
CYP3A4 substrate	+	0.5109	51.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8231	82.31%
CYP3A4 inhibition	-	0.5980	59.80%
CYP2C9 inhibition	-	0.7151	71.51%
CYP2C19 inhibition	-	0.7784	77.84%
CYP2D6 inhibition	-	0.8408	84.08%
CYP1A2 inhibition	-	0.7735	77.35%
CYP2C8 inhibition	-	0.7407	74.07%
CYP inhibitory promiscuity	-	0.8939	89.39%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	+	0.7166	71.66%
Carcinogenicity (trinary)	Non-required	0.6285	62.85%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.8948	89.48%
Skin irritation	-	0.7637	76.37%
Skin corrosion	-	0.8951	89.51%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6646	66.46%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8490	84.90%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7652	76.52%
Acute Oral Toxicity (c)	III	0.6140	61.40%
Estrogen receptor binding	+	0.7176	71.76%
Androgen receptor binding	+	0.7517	75.17%
Thyroid receptor binding	+	0.5262	52.62%
Glucocorticoid receptor binding	-	0.4902	49.02%
Aromatase binding	+	0.6225	62.25%
PPAR gamma	+	0.6488	64.88%
Honey bee toxicity	-	0.9179	91.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7356	73.56%
Fish aquatic toxicity	+	0.9707	97.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.58%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.22%	94.73%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.12%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.27%	96.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.42%	96.90%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.97%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584120
• LOTUS: LTS0062583
• wikiData: Q77279859