Fusarithioamide B

Details

• Internal ID: 7bca0d5a-a4a2-4f19-9436-b2cdf6f7d5d7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[9-(aminomethyl)-4,7-dimethyl-3,6,13-trioxo-11-(2-sulfanylethyl)-10-oxa-2,5,8,12-tetrazabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-yl]acetic acid
• InChI: InChI=1S/C20H29N5O6S/c1-11-17(28)23-13-6-4-3-5-12(13)18(29)24-14(7-8-32)31-15(10-21)25-20(2,9-16(26)27)19(30)22-11/h3-6,11,14-15,25,32H,7-10,21H2,1-2H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)
• InChI Key: CPHWRZKPEJAGRH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₉N₅O₆S
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.18385484 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -0.36
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

• CHEMBL4217613

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.9201	92.01%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4202	42.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8163	81.63%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6060	60.60%
P-glycoprotein inhibitior	-	0.6143	61.43%
P-glycoprotein substrate	+	0.6096	60.96%
CYP3A4 substrate	+	0.6158	61.58%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9245	92.45%
CYP2C9 inhibition	-	0.8776	87.76%
CYP2C19 inhibition	-	0.8375	83.75%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.8312	83.12%
CYP2C8 inhibition	+	0.5128	51.28%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9868	98.68%
Skin irritation	-	0.7829	78.29%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4165	41.65%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8516	85.16%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6688	66.88%
Acute Oral Toxicity (c)	III	0.5976	59.76%
Estrogen receptor binding	+	0.7019	70.19%
Androgen receptor binding	+	0.7075	70.75%
Thyroid receptor binding	-	0.4928	49.28%
Glucocorticoid receptor binding	+	0.6986	69.86%
Aromatase binding	+	0.6517	65.17%
PPAR gamma	+	0.6632	66.32%
Honey bee toxicity	-	0.8478	84.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.3814	38.14%

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	98.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.96%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.58%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	92.18%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.42%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.81%	94.62%
CHEMBL299	P17252	Protein kinase C alpha	85.16%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	83.94%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.93%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.10%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.79%	97.09%
CHEMBL4208	P20618	Proteasome component C5	80.01%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145974958
• LOTUS: LTS0174283
• wikiData: Q104967557