Peninaphone C

Details

• Internal ID: 72cc48ee-ee31-47e7-8c5f-88a60494620b
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 4,5,6-trihydroxy-2,3-dimethylbenzo[g]chromen-8-one
• InChI: InChI=1S/C15H12O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-5,17-19H,1-2H3
• InChI Key: XWDHZJUQUFJGJQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL5195820

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9596	95.96%
Caco-2	+	0.8473	84.73%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7045	70.45%
OATP2B1 inhibitior	-	0.6974	69.74%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8135	81.35%
P-glycoprotein inhibitior	-	0.8962	89.62%
P-glycoprotein substrate	-	0.9179	91.79%
CYP3A4 substrate	-	0.5405	54.05%
CYP2C9 substrate	-	0.6157	61.57%
CYP2D6 substrate	-	0.8583	85.83%
CYP3A4 inhibition	+	0.7650	76.50%
CYP2C9 inhibition	+	0.5771	57.71%
CYP2C19 inhibition	+	0.5854	58.54%
CYP2D6 inhibition	-	0.8449	84.49%
CYP1A2 inhibition	+	0.9707	97.07%
CYP2C8 inhibition	-	0.7810	78.10%
CYP inhibitory promiscuity	+	0.6875	68.75%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7155	71.55%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.6437	64.37%
Skin irritation	-	0.5203	52.03%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6293	62.93%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8216	82.16%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6241	62.41%
Acute Oral Toxicity (c)	III	0.6826	68.26%
Estrogen receptor binding	+	0.8140	81.40%
Androgen receptor binding	+	0.6496	64.96%
Thyroid receptor binding	+	0.5937	59.37%
Glucocorticoid receptor binding	+	0.8964	89.64%
Aromatase binding	+	0.5855	58.55%
PPAR gamma	+	0.7997	79.97%
Honey bee toxicity	-	0.9404	94.04%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9219	92.19%

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	97.51%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.73%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.39%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.12%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.10%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.17%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.54%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.20%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.05%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.64%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682973
• LOTUS: LTS0182279
• wikiData: Q105343322