Hanabiratakelide A

Details

• Internal ID: 23380fa3-4462-4fa4-a65c-9a85653af874
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives
• IUPAC Name: 4,5-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
• InChI: InChI=1S/C9H8O5/c1-13-6-2-4-5(3-14-9(4)12)7(10)8(6)11/h2,10-11H,3H2,1H3
• InChI Key: LVGUYWAAEWFTQZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O₅
• Molecular Weight: 196.16 g/mol
• Exact Mass: 196.03717335 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4588671

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9475	94.75%
Caco-2	-	0.6683	66.83%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7530	75.30%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9724	97.24%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9083	90.83%
P-glycoprotein inhibitior	-	0.9550	95.50%
P-glycoprotein substrate	-	0.9277	92.77%
CYP3A4 substrate	-	0.5362	53.62%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8147	81.47%
CYP3A4 inhibition	-	0.8874	88.74%
CYP2C9 inhibition	-	0.5989	59.89%
CYP2C19 inhibition	-	0.5999	59.99%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	+	0.7088	70.88%
CYP2C8 inhibition	-	0.9000	90.00%
CYP inhibitory promiscuity	-	0.7515	75.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5185	51.85%
Eye corrosion	-	0.9639	96.39%
Eye irritation	+	0.9479	94.79%
Skin irritation	-	0.6725	67.25%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7689	76.89%
Micronuclear	+	0.7055	70.55%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8069	80.69%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4497	44.97%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.5972	59.72%
Androgen receptor binding	-	0.5778	57.78%
Thyroid receptor binding	-	0.8217	82.17%
Glucocorticoid receptor binding	+	0.5982	59.82%
Aromatase binding	-	0.7489	74.89%
PPAR gamma	-	0.7741	77.41%
Honey bee toxicity	-	0.9210	92.10%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.8623	86.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	97.54%	98.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.81%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.94%	94.00%
CHEMBL2535	P11166	Glucose transporter	90.30%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.95%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.64%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.57%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.23%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.57%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	81.01%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46927893
• LOTUS: LTS0247658
• wikiData: Q75063493