Calanquinone C

Details

• Internal ID: bb2c7ec0-88dc-4a52-9efc-fcba18992176
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 6-hydroxy-5,7-dimethoxy-9,10-dihydrophenanthrene-1,4-dione
• InChI: InChI=1S/C16H14O5/c1-20-12-7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(21-2)15(12)19/h5-7,19H,3-4H2,1-2H3
• InChI Key: PQDQTDFITALYGL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₅
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• RefChem:122709
• 6-hydroxy-5,7-dimethoxy-9,10-dihydrophenanthrene-1,4-dione
• CHEMBL538130

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7056	70.56%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8642	86.42%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8049	80.49%
P-glycoprotein inhibitior	-	0.8879	88.79%
P-glycoprotein substrate	-	0.8381	83.81%
CYP3A4 substrate	+	0.5658	56.58%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.7782	77.82%
CYP3A4 inhibition	-	0.7641	76.41%
CYP2C9 inhibition	+	0.5842	58.42%
CYP2C19 inhibition	-	0.5106	51.06%
CYP2D6 inhibition	-	0.8010	80.10%
CYP1A2 inhibition	+	0.9103	91.03%
CYP2C8 inhibition	-	0.7270	72.70%
CYP inhibitory promiscuity	+	0.5755	57.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8635	86.35%
Carcinogenicity (trinary)	Non-required	0.5848	58.48%
Eye corrosion	-	0.9737	97.37%
Eye irritation	+	0.7157	71.57%
Skin irritation	-	0.6060	60.60%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7544	75.44%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5369	53.69%
skin sensitisation	-	0.6884	68.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7344	73.44%
Acute Oral Toxicity (c)	III	0.4399	43.99%
Estrogen receptor binding	+	0.7899	78.99%
Androgen receptor binding	-	0.5163	51.63%
Thyroid receptor binding	-	0.4946	49.46%
Glucocorticoid receptor binding	+	0.7957	79.57%
Aromatase binding	-	0.5960	59.60%
PPAR gamma	+	0.6340	63.40%
Honey bee toxicity	-	0.9531	95.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.9766	97.66%

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	98.11%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.21%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.18%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.36%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.29%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.82%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.27%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.12%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.45%	98.95%
CHEMBL2535	P11166	Glucose transporter	82.00%	98.75%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.00%	98.11%

Plants that contains it

• Calanthe arisanensis

Cross-Links

• PubChem: 25243460
• LOTUS: LTS0183833
• wikiData: Q105213188