Psorothamnone B

Details

• Internal ID: 54828374-ad7f-4135-8578-817d8a03c46b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 7,7,9-trimethyl-[1]benzofuro[3,2-b]chromene-6,8-dione
• InChI: InChI=1S/C18H14O4/c1-9-14-13(17(20)18(2,3)16(9)19)15-12(22-14)8-10-6-4-5-7-11(10)21-15/h4-8H,1-3H3
• InChI Key: MOCYZHODGBQOHB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₄
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL464401

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7802	78.02%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8139	81.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9754	97.54%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5244	52.44%
P-glycoprotein inhibitior	-	0.4638	46.38%
P-glycoprotein substrate	-	0.9151	91.51%
CYP3A4 substrate	+	0.5581	55.81%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	+	0.6334	63.34%
CYP2C9 inhibition	+	0.7626	76.26%
CYP2C19 inhibition	+	0.7339	73.39%
CYP2D6 inhibition	-	0.7877	78.77%
CYP1A2 inhibition	+	0.7309	73.09%
CYP2C8 inhibition	+	0.4781	47.81%
CYP inhibitory promiscuity	+	0.8497	84.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4748	47.48%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9202	92.02%
Skin irritation	-	0.6890	68.90%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7591	75.91%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.6390	63.90%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6603	66.03%
Acute Oral Toxicity (c)	III	0.5965	59.65%
Estrogen receptor binding	+	0.8761	87.61%
Androgen receptor binding	+	0.7862	78.62%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4708	47.08%
Aromatase binding	+	0.7012	70.12%
PPAR gamma	+	0.6651	66.51%
Honey bee toxicity	-	0.8973	89.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9934	99.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.92%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.23%	85.94%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.83%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	87.81%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.57%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.36%	85.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.51%	97.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.08%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10063027
• LOTUS: LTS0010029
• wikiData: Q105168790