4-methoxy-9H-fluorene-2,5,9-triol

Details

• Internal ID: 2340b6a9-f282-4e26-933e-814f9410b69c
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 4-methoxy-9H-fluorene-2,5,9-triol
• InChI: InChI=1S/C14H12O4/c1-18-11-6-7(15)5-9-13(11)12-8(14(9)17)3-2-4-10(12)16/h2-6,14-17H,1H3
• InChI Key: QUSSBVKWUXTCFI-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	-	0.8841	88.41%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7614	76.14%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9232	92.32%
OATP1B3 inhibitior	+	0.9829	98.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6566	65.66%
P-glycoprotein inhibitior	-	0.8760	87.60%
P-glycoprotein substrate	-	0.8302	83.02%
CYP3A4 substrate	+	0.5358	53.58%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.6512	65.12%
CYP2C9 inhibition	+	0.7577	75.77%
CYP2C19 inhibition	+	0.8098	80.98%
CYP2D6 inhibition	-	0.7193	71.93%
CYP1A2 inhibition	+	0.9837	98.37%
CYP2C8 inhibition	+	0.6968	69.68%
CYP inhibitory promiscuity	+	0.7288	72.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7240	72.40%
Carcinogenicity (trinary)	Warning	0.4041	40.41%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.6813	68.13%
Skin irritation	-	0.5647	56.47%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6365	63.65%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8947	89.47%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4933	49.33%
Acute Oral Toxicity (c)	III	0.5221	52.21%
Estrogen receptor binding	+	0.7983	79.83%
Androgen receptor binding	+	0.6098	60.98%
Thyroid receptor binding	+	0.7249	72.49%
Glucocorticoid receptor binding	+	0.8354	83.54%
Aromatase binding	+	0.5722	57.22%
PPAR gamma	+	0.7298	72.98%
Honey bee toxicity	-	0.9213	92.13%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6251	62.51%
Fish aquatic toxicity	+	0.9326	93.26%

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	96.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.00%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.81%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.63%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.56%	99.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	85.42%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.71%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	84.70%	90.20%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.82%	94.45%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.33%	94.03%

Plants that contains it

• Dendrobium chrysotoxum

Cross-Links

• PubChem: 5248146
• LOTUS: LTS0270451
• wikiData: Q105228406