Flavimycin A

Details

• Internal ID: 452e5404-a667-482d-a607-7039ff5439dc
• Taxonomy: Organoheterocyclic compounds > Isocoumarans
• IUPAC Name: (3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-methyl-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol
• InChI: InChI=1S/C18H18O9/c1-4-6-3-26-16(8(6)12(21)14(23)10(4)19)17-9-7(18(25)27-17)5(2)11(20)15(24)13(9)22/h16-25H,3H2,1-2H3/t16-,17+,18?/m1/s1
• InChI Key: VJXHTAZAWHMKML-DVKDBIPTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₉
• Molecular Weight: 378.30 g/mol
• Exact Mass: 378.09508215 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 1

Synonyms

• CHEMBL2012550
• BDBM50379509

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8884	88.84%
Caco-2	-	0.7507	75.07%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6563	65.63%
OATP2B1 inhibitior	+	0.5716	57.16%
OATP1B1 inhibitior	+	0.8924	89.24%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8561	85.61%
P-glycoprotein inhibitior	-	0.8215	82.15%
P-glycoprotein substrate	-	0.8548	85.48%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7350	73.50%
CYP3A4 inhibition	-	0.7605	76.05%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.6783	67.83%
CYP2D6 inhibition	-	0.8096	80.96%
CYP1A2 inhibition	+	0.5457	54.57%
CYP2C8 inhibition	-	0.8056	80.56%
CYP inhibitory promiscuity	+	0.6571	65.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5516	55.16%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.5149	51.49%
Skin irritation	-	0.7246	72.46%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4933	49.33%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8310	83.10%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7555	75.55%
Acute Oral Toxicity (c)	III	0.5850	58.50%
Estrogen receptor binding	+	0.6813	68.13%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	+	0.6618	66.18%
Glucocorticoid receptor binding	+	0.6164	61.64%
Aromatase binding	-	0.5951	59.51%
PPAR gamma	+	0.6487	64.87%
Honey bee toxicity	-	0.8981	89.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9848	98.48%

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	93.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.44%	91.49%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.14%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.63%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.70%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.79%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.15%	93.65%
CHEMBL2581	P07339	Cathepsin D	80.99%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57345646
• LOTUS: LTS0242794
• wikiData: Q77496065