Phomopsiketone C

Details

• Internal ID: aaf189cd-f854-4d9d-89b4-45e4bb21f4e2
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3R,4S)-3,4,8-trihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C11H12O5/c1-16-5-2-6-10(7(12)3-5)8(13)4-9(14)11(6)15/h2-3,9,11-12,14-15H,4H2,1H3/t9-,11+/m1/s1
• InChI Key: DMURDVUFGONEOC-KOLCDFICSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	-	0.7744	77.44%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7298	72.98%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9792	97.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9414	94.14%
P-glycoprotein inhibitior	-	0.9521	95.21%
P-glycoprotein substrate	-	0.9338	93.38%
CYP3A4 substrate	-	0.5067	50.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7568	75.68%
CYP3A4 inhibition	-	0.8002	80.02%
CYP2C9 inhibition	-	0.8823	88.23%
CYP2C19 inhibition	-	0.6908	69.08%
CYP2D6 inhibition	-	0.8509	85.09%
CYP1A2 inhibition	+	0.8999	89.99%
CYP2C8 inhibition	-	0.8771	87.71%
CYP inhibitory promiscuity	-	0.8856	88.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4695	46.95%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.7346	73.46%
Skin irritation	+	0.5323	53.23%
Skin corrosion	-	0.8895	88.95%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8202	82.02%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	+	0.5453	54.53%
skin sensitisation	-	0.7883	78.83%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6361	63.61%
Acute Oral Toxicity (c)	III	0.6119	61.19%
Estrogen receptor binding	-	0.7237	72.37%
Androgen receptor binding	-	0.4943	49.43%
Thyroid receptor binding	-	0.5123	51.23%
Glucocorticoid receptor binding	+	0.7351	73.51%
Aromatase binding	-	0.7523	75.23%
PPAR gamma	+	0.6034	60.34%
Honey bee toxicity	-	0.8699	86.99%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8136	81.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.78%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	92.60%	92.68%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.06%	99.15%
CHEMBL4208	P20618	Proteasome component C5	89.68%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.30%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.45%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.20%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.56%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.07%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.91%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.38%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132576835
• LOTUS: LTS0005354
• wikiData: Q104985342