Flavimycin B

Details

• Internal ID: f9603468-387a-4c57-92d5-92e31aec5364
• Taxonomy: Organoheterocyclic compounds > Isocoumarans
• IUPAC Name: (3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-(methoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol
• InChI: InChI=1S/C19H20O10/c1-5-8-10(14(23)15(24)11(5)20)18(29-19(8)26)17-9-6(4-28-17)7(3-27-2)12(21)16(25)13(9)22/h17-26H,3-4H2,1-2H3/t17-,18+,19?/m1/s1
• InChI Key: SGZUTXVFZCXYOZ-YTYFACEESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₁₀
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.10564683 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 3

Synonyms

• CHEMBL2012551
• BDBM50379510

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7992	79.92%
Caco-2	-	0.7332	73.32%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6569	65.69%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.8311	83.11%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7269	72.69%
P-glycoprotein inhibitior	-	0.7481	74.81%
P-glycoprotein substrate	-	0.7296	72.96%
CYP3A4 substrate	+	0.5902	59.02%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7350	73.50%
CYP3A4 inhibition	-	0.5512	55.12%
CYP2C9 inhibition	-	0.5055	50.55%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7927	79.27%
CYP1A2 inhibition	-	0.7465	74.65%
CYP2C8 inhibition	+	0.4678	46.78%
CYP inhibitory promiscuity	+	0.6340	63.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5036	50.36%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.7683	76.83%
Skin irritation	-	0.8172	81.72%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	+	0.5746	57.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4154	41.54%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8393	83.93%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7941	79.41%
Acute Oral Toxicity (c)	III	0.6077	60.77%
Estrogen receptor binding	+	0.7479	74.79%
Androgen receptor binding	+	0.6608	66.08%
Thyroid receptor binding	+	0.5791	57.91%
Glucocorticoid receptor binding	+	0.6664	66.64%
Aromatase binding	-	0.5533	55.33%
PPAR gamma	+	0.6326	63.26%
Honey bee toxicity	-	0.8055	80.55%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9824	98.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.15%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.59%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.23%	95.58%
CHEMBL2581	P07339	Cathepsin D	84.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.71%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	83.63%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.41%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.12%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57345647
• LOTUS: LTS0210544
• wikiData: Q105252744