Calanhydroquinone B

Details

• Internal ID: 9855fa14-568e-4a33-979f-57d68ea706e6
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 5,6-dimethoxy-9,10-dihydrophenanthrene-1,4,7-triol
• InChI: InChI=1S/C16H16O5/c1-20-15-12(19)7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(15)21-2/h5-7,17-19H,3-4H2,1-2H3
• InChI Key: NLKJYEXGUVVXMN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• RefChem:122701
• 5,6-dimethoxy-9,10-dihydrophenanthrene-1,4,7-triol
• CHEMBL562912

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	+	0.5722	57.22%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8132	81.32%
OATP2B1 inhibitior	-	0.5670	56.70%
OATP1B1 inhibitior	+	0.9162	91.62%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.4877	48.77%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.9524	95.24%
CYP3A4 substrate	-	0.5498	54.98%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	+	0.5879	58.79%
CYP3A4 inhibition	-	0.8334	83.34%
CYP2C9 inhibition	-	0.5114	51.14%
CYP2C19 inhibition	+	0.6813	68.13%
CYP2D6 inhibition	-	0.8202	82.02%
CYP1A2 inhibition	+	0.9632	96.32%
CYP2C8 inhibition	-	0.6709	67.09%
CYP inhibitory promiscuity	-	0.5201	52.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7920	79.20%
Carcinogenicity (trinary)	Non-required	0.5345	53.45%
Eye corrosion	-	0.9779	97.79%
Eye irritation	+	0.7447	74.47%
Skin irritation	-	0.6110	61.10%
Skin corrosion	-	0.8803	88.03%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5385	53.85%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8255	82.55%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6140	61.40%
Acute Oral Toxicity (c)	III	0.5688	56.88%
Estrogen receptor binding	+	0.8185	81.85%
Androgen receptor binding	+	0.6052	60.52%
Thyroid receptor binding	+	0.6928	69.28%
Glucocorticoid receptor binding	+	0.8660	86.60%
Aromatase binding	-	0.5546	55.46%
PPAR gamma	+	0.6048	60.48%
Honey bee toxicity	-	0.9636	96.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9303	93.03%

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	99.11%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.57%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.01%	91.79%
CHEMBL2535	P11166	Glucose transporter	89.07%	98.75%
CHEMBL4208	P20618	Proteasome component C5	87.39%	90.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.19%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	85.81%	95.70%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	83.01%	95.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.46%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.28%	93.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.77%	99.17%
CHEMBL2056	P21728	Dopamine D1 receptor	80.18%	91.00%

Plants that contains it

• Calanthe arisanensis

Cross-Links

• PubChem: 25243458
• LOTUS: LTS0039892
• wikiData: Q105181390