Penialidin D

Details

• Internal ID: ec090619-0851-4413-9157-0ce47fabc6c5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 8-hydroxy-7-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-6-carboxylic acid
• InChI: InChI=1S/C15H12O7/c1-6-3-10-8(5-21-6)12(17)7-4-9(16)14(20-2)11(15(18)19)13(7)22-10/h3-4,16H,5H2,1-2H3,(H,18,19)
• InChI Key: UQYNFTYXDHFMHO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₇
• Molecular Weight: 304.25 g/mol
• Exact Mass: 304.05830272 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	+	0.6153	61.53%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6913	69.13%
OATP2B1 inhibitior	-	0.7115	71.15%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9089	90.89%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6695	66.95%
P-glycoprotein inhibitior	-	0.8405	84.05%
P-glycoprotein substrate	-	0.7867	78.67%
CYP3A4 substrate	+	0.5122	51.22%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8941	89.41%
CYP3A4 inhibition	-	0.7432	74.32%
CYP2C9 inhibition	-	0.5458	54.58%
CYP2C19 inhibition	+	0.5799	57.99%
CYP2D6 inhibition	-	0.7554	75.54%
CYP1A2 inhibition	-	0.6125	61.25%
CYP2C8 inhibition	-	0.6773	67.73%
CYP inhibitory promiscuity	-	0.5359	53.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6719	67.19%
Eye corrosion	-	0.9866	98.66%
Eye irritation	+	0.7819	78.19%
Skin irritation	-	0.7363	73.63%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7672	76.72%
Micronuclear	+	0.6774	67.74%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7996	79.96%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7806	78.06%
Acute Oral Toxicity (c)	III	0.5574	55.74%
Estrogen receptor binding	+	0.7829	78.29%
Androgen receptor binding	+	0.6313	63.13%
Thyroid receptor binding	-	0.7482	74.82%
Glucocorticoid receptor binding	+	0.8603	86.03%
Aromatase binding	+	0.7151	71.51%
PPAR gamma	+	0.8203	82.03%
Honey bee toxicity	-	0.8558	85.58%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9857	98.57%

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	98.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.36%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.79%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.30%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.97%	99.15%
CHEMBL2535	P11166	Glucose transporter	86.37%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.44%	94.42%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.86%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.92%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.81%	99.17%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	82.17%	98.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.03%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.36%	91.19%
CHEMBL3194	P02766	Transthyretin	80.92%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.25%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591669
• LOTUS: LTS0009565
• wikiData: Q104198734