Ulbactin F

Details

• Internal ID: 252e5805-5206-4573-adca-0aabb6c4a7da
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (1R,2R,5R,8R)-5-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-11-methyl-4,10-dithia-6,11-diazatricyclo[6.2.1.02,6]undecan-7-one
• InChI: InChI=1S/C17H19N3O2S3/c1-19-11-7-25-17(19)12-8-24-16(20(12)15(11)22)10-6-23-14(18-10)9-4-2-3-5-13(9)21/h2-5,10-12,16-17,21H,6-8H2,1H3/t10-,11+,12-,16-,17-/m1/s1
• InChI Key: KDVBIWXQJGCQHY-NFUOLKQTSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₉N₃O₂S₃
• Molecular Weight: 393.60 g/mol
• Exact Mass: 393.06394038 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	+	0.5245	52.45%
Blood Brain Barrier	+	0.8317	83.17%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6547	65.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7674	76.74%
P-glycoprotein inhibitior	-	0.6156	61.56%
P-glycoprotein substrate	-	0.7241	72.41%
CYP3A4 substrate	+	0.6240	62.40%
CYP2C9 substrate	-	0.7892	78.92%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.5103	51.03%
CYP2C9 inhibition	-	0.5407	54.07%
CYP2C19 inhibition	+	0.5978	59.78%
CYP2D6 inhibition	-	0.7689	76.89%
CYP1A2 inhibition	+	0.6306	63.06%
CYP2C8 inhibition	-	0.8174	81.74%
CYP inhibitory promiscuity	+	0.5601	56.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6907	69.07%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9748	97.48%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5419	54.19%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.8146	81.46%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.6866	68.66%
Acute Oral Toxicity (c)	III	0.5724	57.24%
Estrogen receptor binding	+	0.8138	81.38%
Androgen receptor binding	+	0.5662	56.62%
Thyroid receptor binding	+	0.6478	64.78%
Glucocorticoid receptor binding	-	0.4874	48.74%
Aromatase binding	-	0.5151	51.51%
PPAR gamma	+	0.6825	68.25%
Honey bee toxicity	-	0.8977	89.77%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7838	78.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.85%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.32%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.29%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.24%	82.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.03%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.63%	93.65%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.37%	93.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.15%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.90%	96.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.40%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137266806
• LOTUS: LTS0153621
• wikiData: Q105119277