Calanhydroquinone C

Details

• Internal ID: 84920f2f-9560-4304-8386-ccf8209878cf
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 5,6,7-trimethoxy-9,10-dihydrophenanthrene-1,4-diol
• InChI: InChI=1S/C17H18O5/c1-20-13-8-9-4-5-10-11(18)6-7-12(19)15(10)14(9)17(22-3)16(13)21-2/h6-8,18-19H,4-5H2,1-3H3
• InChI Key: JWPAULKSCPEREX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL549613

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9702	97.02%
Caco-2	+	0.8140	81.40%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7859	78.59%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.9296	92.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.6378	63.78%
P-glycoprotein inhibitior	-	0.8504	85.04%
P-glycoprotein substrate	-	0.9108	91.08%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	+	0.5879	58.79%
CYP3A4 inhibition	-	0.8451	84.51%
CYP2C9 inhibition	-	0.7067	70.67%
CYP2C19 inhibition	+	0.5488	54.88%
CYP2D6 inhibition	-	0.8586	85.86%
CYP1A2 inhibition	+	0.9377	93.77%
CYP2C8 inhibition	+	0.6118	61.18%
CYP inhibitory promiscuity	-	0.5697	56.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8020	80.20%
Carcinogenicity (trinary)	Non-required	0.5487	54.87%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.6206	62.06%
Skin irritation	-	0.6854	68.54%
Skin corrosion	-	0.9173	91.73%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4469	44.69%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8618	86.18%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4580	45.80%
Acute Oral Toxicity (c)	III	0.5523	55.23%
Estrogen receptor binding	+	0.7819	78.19%
Androgen receptor binding	+	0.6135	61.35%
Thyroid receptor binding	+	0.7158	71.58%
Glucocorticoid receptor binding	+	0.7986	79.86%
Aromatase binding	-	0.6390	63.90%
PPAR gamma	+	0.6010	60.10%
Honey bee toxicity	-	0.9547	95.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6651	66.51%
Fish aquatic toxicity	+	0.9341	93.41%

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	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL2535	P11166	Glucose transporter	91.83%	98.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.85%	91.79%
CHEMBL1951	P21397	Monoamine oxidase A	89.65%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.90%	92.68%
CHEMBL4208	P20618	Proteasome component C5	87.83%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.62%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.70%	94.45%
CHEMBL3438	Q05513	Protein kinase C zeta	82.71%	88.48%
CHEMBL217	P14416	Dopamine D2 receptor	82.15%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	81.84%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.20%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.08%	93.99%

Plants that contains it

• Calanthe arisanensis

Cross-Links

• PubChem: 25243533
• LOTUS: LTS0274134
• wikiData: Q105136260