Hanabiratakelide B

Details

• Internal ID: 7d6e8b66-a8be-41d4-bfa8-6d2137630a7f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 5,7-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
• InChI: InChI=1S/C9H8O5/c1-13-8-5(10)2-4-3-14-9(12)6(4)7(8)11/h2,10-11H,3H2,1H3
• InChI Key: OEQOYURKHBTFKQ-UHFFFAOYSA-N
• Popularity: 2 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: 1.20
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9280	92.80%
Caco-2	+	0.7757	77.57%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6586	65.86%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9007	90.07%
P-glycoprotein inhibitior	-	0.9549	95.49%
P-glycoprotein substrate	-	0.9729	97.29%
CYP3A4 substrate	-	0.5742	57.42%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.7306	73.06%
CYP2C9 inhibition	+	0.6473	64.73%
CYP2C19 inhibition	-	0.5968	59.68%
CYP2D6 inhibition	-	0.8394	83.94%
CYP1A2 inhibition	+	0.6133	61.33%
CYP2C8 inhibition	-	0.9227	92.27%
CYP inhibitory promiscuity	+	0.6316	63.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5701	57.01%
Eye corrosion	-	0.9564	95.64%
Eye irritation	+	0.9854	98.54%
Skin irritation	-	0.6505	65.05%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7104	71.04%
Micronuclear	+	0.7055	70.55%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7767	77.67%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6179	61.79%
Acute Oral Toxicity (c)	III	0.5825	58.25%
Estrogen receptor binding	+	0.5277	52.77%
Androgen receptor binding	-	0.5525	55.25%
Thyroid receptor binding	-	0.7567	75.67%
Glucocorticoid receptor binding	-	0.5924	59.24%
Aromatase binding	-	0.8519	85.19%
PPAR gamma	-	0.7460	74.60%
Honey bee toxicity	-	0.9437	94.37%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7913	79.13%

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	99.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.17%	91.49%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	92.76%	98.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.24%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.83%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.83%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.81%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.18%	99.15%
CHEMBL4208	P20618	Proteasome component C5	83.88%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.78%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.62%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.96%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.56%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102295970
• LOTUS: LTS0248190
• wikiData: Q77624952