(+/-)-strobide A

Details

• Internal ID: 31ec4bb8-737c-4156-ae1d-fc56524ba0b3
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 3,5-dihydroxy-7-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one
• SMILES (Canonical): CC1=C2C(OC(=O)C2=C(C(=C1O)C)OC)O
• SMILES (Isomeric): CC1=C2C(OC(=O)C2=C(C(=C1O)C)OC)O
• InChI: InChI=1S/C11H12O5/c1-4-6-7(11(14)16-10(6)13)9(15-3)5(2)8(4)12/h10,12-13H,1-3H3
• InChI Key: PDCXJSNPGFEFDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	-	0.7467	74.67%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7394	73.94%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8709	87.09%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9369	93.69%
P-glycoprotein inhibitior	-	0.8878	88.78%
P-glycoprotein substrate	-	0.9446	94.46%
CYP3A4 substrate	-	0.5231	52.31%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.8470	84.70%
CYP3A4 inhibition	-	0.8497	84.97%
CYP2C9 inhibition	-	0.7733	77.33%
CYP2C19 inhibition	-	0.7083	70.83%
CYP2D6 inhibition	-	0.9061	90.61%
CYP1A2 inhibition	+	0.7715	77.15%
CYP2C8 inhibition	-	0.9021	90.21%
CYP inhibitory promiscuity	-	0.5578	55.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4826	48.26%
Eye corrosion	-	0.9253	92.53%
Eye irritation	+	0.6849	68.49%
Skin irritation	-	0.7272	72.72%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8215	82.15%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8805	88.05%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7515	75.15%
Acute Oral Toxicity (c)	II	0.6033	60.33%
Estrogen receptor binding	-	0.4784	47.84%
Androgen receptor binding	-	0.6977	69.77%
Thyroid receptor binding	-	0.5686	56.86%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7319	73.19%
PPAR gamma	-	0.6017	60.17%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9092	90.92%

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	92.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.54%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.94%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.92%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.67%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682460
• LOTUS: LTS0089533
• wikiData: Q105206322