Pinophilone B

Details

• Internal ID: 3ef34ad2-6e96-444d-b985-c536f2ed777f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones
• IUPAC Name: methyl 3,5-dimethoxy-2-[(2R)-2-methyl-7-oxo-2,3-dihydrofuro[3,2-b]pyran-6-carbonyl]benzoate
• InChI: InChI=1S/C19H18O8/c1-9-5-14-18(27-9)17(21)12(8-26-14)16(20)15-11(19(22)25-4)6-10(23-2)7-13(15)24-3/h6-9H,5H2,1-4H3/t9-/m1/s1
• InChI Key: IUHGCYSFZSKKDN-SECBINFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₈
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.10016753 g/mol
• Topological Polar Surface Area (TPSA): 97.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	+	0.7353	73.53%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6515	65.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8414	84.14%
P-glycoprotein inhibitior	+	0.6967	69.67%
P-glycoprotein substrate	-	0.6878	68.78%
CYP3A4 substrate	+	0.5671	56.71%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	-	0.7412	74.12%
CYP2C9 inhibition	-	0.9018	90.18%
CYP2C19 inhibition	-	0.6480	64.80%
CYP2D6 inhibition	-	0.8443	84.43%
CYP1A2 inhibition	+	0.7273	72.73%
CYP2C8 inhibition	+	0.4719	47.19%
CYP inhibitory promiscuity	-	0.6561	65.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.3662	36.62%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.8128	81.28%
Skin irritation	-	0.8340	83.40%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4698	46.98%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6367	63.67%
skin sensitisation	-	0.7804	78.04%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5124	51.24%
Acute Oral Toxicity (c)	III	0.3638	36.38%
Estrogen receptor binding	+	0.7472	74.72%
Androgen receptor binding	+	0.6916	69.16%
Thyroid receptor binding	+	0.5340	53.40%
Glucocorticoid receptor binding	+	0.8019	80.19%
Aromatase binding	-	0.4834	48.34%
PPAR gamma	+	0.6953	69.53%
Honey bee toxicity	-	0.8345	83.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9606	96.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.65%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.15%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.97%	94.00%
CHEMBL2535	P11166	Glucose transporter	88.74%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.42%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.13%	95.50%
CHEMBL4208	P20618	Proteasome component C5	84.83%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.36%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.19%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.05%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.50%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.06%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683408
• LOTUS: LTS0225051
• wikiData: Q105120556