Busseihydroquinone B

Details

• Internal ID: a5229958-9e8e-4e66-aabd-71b11a4574ff
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 7-hydroxy-10-methoxy-3,3-dimethylbenzo[f]chromene-8-carboxylic acid
• InChI: InChI=1S/C17H16O5/c1-17(2)7-6-9-12(22-17)5-4-10-14(9)13(21-3)8-11(15(10)18)16(19)20/h4-8,18H,1-3H3,(H,19,20)
• InChI Key: QKIYZHRZSUVGEG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL2071294

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9572	95.72%
Caco-2	+	0.7925	79.25%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6803	68.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4555	45.55%
P-glycoprotein inhibitior	-	0.7810	78.10%
P-glycoprotein substrate	-	0.7680	76.80%
CYP3A4 substrate	+	0.5247	52.47%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	+	0.5125	51.25%
CYP2C9 inhibition	-	0.6428	64.28%
CYP2C19 inhibition	-	0.5215	52.15%
CYP2D6 inhibition	-	0.8107	81.07%
CYP1A2 inhibition	+	0.6413	64.13%
CYP2C8 inhibition	+	0.4923	49.23%
CYP inhibitory promiscuity	+	0.6214	62.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4576	45.76%
Eye corrosion	-	0.9863	98.63%
Eye irritation	+	0.8426	84.26%
Skin irritation	-	0.7604	76.04%
Skin corrosion	-	0.9584	95.84%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4046	40.46%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5388	53.88%
skin sensitisation	-	0.8762	87.62%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7382	73.82%
Acute Oral Toxicity (c)	III	0.5929	59.29%
Estrogen receptor binding	+	0.9461	94.61%
Androgen receptor binding	+	0.5464	54.64%
Thyroid receptor binding	+	0.7472	74.72%
Glucocorticoid receptor binding	+	0.8660	86.60%
Aromatase binding	+	0.7004	70.04%
PPAR gamma	+	0.9260	92.60%
Honey bee toxicity	-	0.8307	83.07%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9806	98.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.00%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	93.26%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.00%	94.42%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.40%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.01%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.44%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.34%	91.19%
CHEMBL2535	P11166	Glucose transporter	86.13%	98.75%
CHEMBL3194	P02766	Transthyretin	83.49%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.85%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.46%	99.15%

Plants that contains it

• Rhodopentas bussei

Cross-Links

• PubChem: 70688905
• LOTUS: LTS0264401
• wikiData: Q105223141