Danshenxinkun C

Details

• Internal ID: 46c57c52-609a-457c-9a3c-34e728241119
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1-hydroxy-2,8-dimethylphenanthrene-3,4-dione
• InChI: InChI=1S/C16H12O3/c1-8-4-3-5-11-10(8)6-7-12-13(11)16(19)15(18)9(2)14(12)17/h3-7,17H,1-2H3
• InChI Key: XUULFFYQZPYLEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₃
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.078644241 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 65907-77-9
• 1-hydroxy-2,8-dimethylphenanthrene-3,4-dione
• 3-Hydroxy-2,8-dimethyl-1,4-phenanthrenedione
• 3-Hydroxy-2,8-dimethylphenanthrene-1,4-dione
• orb1984208
• SCHEMBL16421132
• AKOS040761567
• FS-6974
• CS-0089392

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8846	88.46%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8557	85.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9016	90.16%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7375	73.75%
P-glycoprotein inhibitior	-	0.9091	90.91%
P-glycoprotein substrate	-	0.8426	84.26%
CYP3A4 substrate	+	0.5226	52.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8697	86.97%
CYP3A4 inhibition	-	0.7943	79.43%
CYP2C9 inhibition	+	0.8202	82.02%
CYP2C19 inhibition	-	0.5511	55.11%
CYP2D6 inhibition	-	0.6478	64.78%
CYP1A2 inhibition	+	0.9255	92.55%
CYP2C8 inhibition	-	0.7383	73.83%
CYP inhibitory promiscuity	+	0.6405	64.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8854	88.54%
Carcinogenicity (trinary)	Non-required	0.5533	55.33%
Eye corrosion	-	0.9925	99.25%
Eye irritation	+	0.7313	73.13%
Skin irritation	+	0.5149	51.49%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7688	76.88%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.7576	75.76%
skin sensitisation	+	0.6411	64.11%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5242	52.42%
Acute Oral Toxicity (c)	II	0.4869	48.69%
Estrogen receptor binding	+	0.7820	78.20%
Androgen receptor binding	+	0.5597	55.97%
Thyroid receptor binding	-	0.5661	56.61%
Glucocorticoid receptor binding	+	0.8605	86.05%
Aromatase binding	+	0.5392	53.92%
PPAR gamma	+	0.6455	64.55%
Honey bee toxicity	-	0.9532	95.32%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.34%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.96%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.19%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.91%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	88.62%	91.49%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.79%	93.03%
CHEMBL1907	P15144	Aminopeptidase N	84.29%	93.31%
CHEMBL2535	P11166	Glucose transporter	84.02%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.61%	96.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.38%	93.65%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	82.16%	95.70%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.01%	86.33%

Plants that contains it

• Salvia miltiorrhiza

Cross-Links

• PubChem: 5320114
• NPASS: NPC78024