Penialidin C

Details

• Internal ID: 5052b291-f638-4dda-a1a8-02965f65494c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7,8-dihydroxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-6-carboxylic acid
• InChI: InChI=1S/C14H10O7/c1-5-2-9-7(4-20-5)11(16)6-3-8(15)12(17)10(14(18)19)13(6)21-9/h2-3,15,17H,4H2,1H3,(H,18,19)
• InChI Key: LNXRMENPHZVMHE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₇
• Molecular Weight: 290.22 g/mol
• Exact Mass: 290.04265265 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 6
• 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	+	0.9006	90.06%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6110	61.10%
OATP2B1 inhibitior	-	0.5662	56.62%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8277	82.77%
P-glycoprotein inhibitior	-	0.9153	91.53%
P-glycoprotein substrate	-	0.7417	74.17%
CYP3A4 substrate	-	0.5268	52.68%
CYP2C9 substrate	+	0.5808	58.08%
CYP2D6 substrate	-	0.9026	90.26%
CYP3A4 inhibition	-	0.8479	84.79%
CYP2C9 inhibition	-	0.6561	65.61%
CYP2C19 inhibition	-	0.7003	70.03%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.6326	63.26%
CYP2C8 inhibition	-	0.7051	70.51%
CYP inhibitory promiscuity	-	0.7410	74.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7083	70.83%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.8403	84.03%
Skin irritation	-	0.6435	64.35%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	+	0.6430	64.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.7992	79.92%
Micronuclear	+	0.6774	67.74%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7492	74.92%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7188	71.88%
Acute Oral Toxicity (c)	III	0.4653	46.53%
Estrogen receptor binding	+	0.8372	83.72%
Androgen receptor binding	+	0.7249	72.49%
Thyroid receptor binding	-	0.7559	75.59%
Glucocorticoid receptor binding	+	0.8578	85.78%
Aromatase binding	+	0.5892	58.92%
PPAR gamma	+	0.7613	76.13%
Honey bee toxicity	-	0.9167	91.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9891	98.91%

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	99.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.42%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.96%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.47%	94.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.21%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.38%	94.45%
CHEMBL3194	P02766	Transthyretin	85.59%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.02%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	83.14%	94.73%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	83.05%	98.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.81%	92.29%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.24%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584746
• LOTUS: LTS0005576
• wikiData: Q77375022