Penicillanone

Details

• Internal ID: e23b8349-6643-43d0-b834-cdeda77da3b2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: methyl 2-[2,6-dihydroxy-4-(hydroxymethyl)benzoyl]-3-hydroxybenzoate
• InChI: InChI=1S/C16H14O7/c1-23-16(22)9-3-2-4-10(18)13(9)15(21)14-11(19)5-8(7-17)6-12(14)20/h2-6,17-20H,7H2,1H3
• InChI Key: LWZMPUXTLICQJD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• MEGxm0_000514
• ACon0_000943

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8560	85.60%
Caco-2	-	0.6636	66.36%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8624	86.24%
OATP2B1 inhibitior	-	0.5670	56.70%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9142	91.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6781	67.81%
P-glycoprotein inhibitior	-	0.8517	85.17%
P-glycoprotein substrate	-	0.7948	79.48%
CYP3A4 substrate	-	0.5177	51.77%
CYP2C9 substrate	-	0.8113	81.13%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.7009	70.09%
CYP2C9 inhibition	+	0.5868	58.68%
CYP2C19 inhibition	-	0.6658	66.58%
CYP2D6 inhibition	-	0.8916	89.16%
CYP1A2 inhibition	-	0.5995	59.95%
CYP2C8 inhibition	+	0.5164	51.64%
CYP inhibitory promiscuity	-	0.5142	51.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7824	78.24%
Carcinogenicity (trinary)	Non-required	0.7959	79.59%
Eye corrosion	-	0.9903	99.03%
Eye irritation	+	0.7187	71.87%
Skin irritation	-	0.7784	77.84%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5857	58.57%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9172	91.72%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6753	67.53%
Estrogen receptor binding	+	0.8293	82.93%
Androgen receptor binding	+	0.6743	67.43%
Thyroid receptor binding	-	0.6097	60.97%
Glucocorticoid receptor binding	+	0.9111	91.11%
Aromatase binding	+	0.6430	64.30%
PPAR gamma	+	0.6142	61.42%
Honey bee toxicity	-	0.9503	95.03%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9650	96.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.21%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	90.57%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	88.05%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.16%	94.45%
CHEMBL2535	P11166	Glucose transporter	86.88%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.56%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.51%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.41%	94.00%
CHEMBL4208	P20618	Proteasome component C5	81.05%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24121239
• LOTUS: LTS0062130
• wikiData: Q77510619