Fluostatin K

Details

• Internal ID: e638ba73-8ca4-4f4e-95b1-9aab7b205a6a
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione
• InChI: InChI=1S/C18H12O5/c1-18(23)6-5-8-10(17(18)22)7-12(20)15-13-9(16(21)14(8)15)3-2-4-11(13)19/h2-7,19-20,23H,1H3/t18-/m0/s1
• InChI Key: CKTLJJYDUPSLCZ-SFHVURJKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₅
• Molecular Weight: 308.30 g/mol
• Exact Mass: 308.06847348 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL2164975

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.5229	52.29%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8543	85.43%
OATP2B1 inhibitior	-	0.5656	56.56%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6894	68.94%
P-glycoprotein inhibitior	-	0.9119	91.19%
P-glycoprotein substrate	-	0.7355	73.55%
CYP3A4 substrate	+	0.5546	55.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8308	83.08%
CYP3A4 inhibition	-	0.6646	66.46%
CYP2C9 inhibition	+	0.8296	82.96%
CYP2C19 inhibition	-	0.5703	57.03%
CYP2D6 inhibition	-	0.7713	77.13%
CYP1A2 inhibition	+	0.7446	74.46%
CYP2C8 inhibition	-	0.8462	84.62%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8875	88.75%
Carcinogenicity (trinary)	Warning	0.4194	41.94%
Eye corrosion	-	0.9914	99.14%
Eye irritation	+	0.8128	81.28%
Skin irritation	+	0.5969	59.69%
Skin corrosion	-	0.8784	87.84%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8774	87.74%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6959	69.59%
skin sensitisation	-	0.6444	64.44%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7613	76.13%
Acute Oral Toxicity (c)	III	0.7348	73.48%
Estrogen receptor binding	+	0.7832	78.32%
Androgen receptor binding	+	0.6526	65.26%
Thyroid receptor binding	+	0.5385	53.85%
Glucocorticoid receptor binding	+	0.9181	91.81%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8452	84.52%
Honey bee toxicity	-	0.9025	90.25%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9949	99.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.24%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.10%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	93.48%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.95%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.60%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.20%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.53%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.50%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.89%	94.73%
CHEMBL2535	P11166	Glucose transporter	85.84%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.80%	93.03%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.19%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71458783
• LOTUS: LTS0059296
• wikiData: Q77386865