Pinophilone D

Details

• Internal ID: 5ee314fc-03bb-48de-a333-86e8a47d0189
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-propylpyran-3-yl)-3H-2-benzofuran-1-one
• InChI: InChI=1S/C18H18O7/c1-4-5-12-17(23-3)15(20)11(8-24-12)16-14-10(18(21)25-16)6-9(19)7-13(14)22-2/h6-8,16,19H,4-5H2,1-3H3/t16-/m0/s1
• InChI Key: QLENTGHNGVCZHF-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₇
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.10525291 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9563	95.63%
Caco-2	+	0.5287	52.87%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7736	77.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8535	85.35%
OATP1B3 inhibitior	-	0.2199	21.99%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5949	59.49%
P-glycoprotein inhibitior	-	0.5914	59.14%
P-glycoprotein substrate	-	0.6381	63.81%
CYP3A4 substrate	+	0.6232	62.32%
CYP2C9 substrate	-	0.5301	53.01%
CYP2D6 substrate	-	0.8441	84.41%
CYP3A4 inhibition	-	0.8816	88.16%
CYP2C9 inhibition	-	0.5732	57.32%
CYP2C19 inhibition	-	0.6907	69.07%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.5748	57.48%
CYP2C8 inhibition	+	0.7423	74.23%
CYP inhibitory promiscuity	-	0.6586	65.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4498	44.98%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.7436	74.36%
Skin irritation	-	0.8278	82.78%
Skin corrosion	-	0.9378	93.78%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4597	45.97%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8810	88.10%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5426	54.26%
Acute Oral Toxicity (c)	I	0.4227	42.27%
Estrogen receptor binding	+	0.7660	76.60%
Androgen receptor binding	+	0.7036	70.36%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	+	0.7765	77.65%
Aromatase binding	-	0.5296	52.96%
PPAR gamma	+	0.7565	75.65%
Honey bee toxicity	-	0.8747	87.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5251	52.51%
Fish aquatic toxicity	+	0.9558	95.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.22%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.24%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.25%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.50%	92.62%
CHEMBL2535	P11166	Glucose transporter	85.97%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.92%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.93%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.16%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683409
• LOTUS: LTS0196615
• wikiData: Q105223517