Tubakialactone D

Details

• Internal ID: 716f6137-8102-43ba-a68a-528f85c0416f
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 3-hydroxy-5,7-dimethoxy-3-methyl-2-benzofuran-1-one
• SMILES (Canonical): CC1(C2=C(C(=CC(=C2)OC)OC)C(=O)O1)O
• SMILES (Isomeric): CC1(C2=C(C(=CC(=C2)OC)OC)C(=O)O1)O
• InChI: InChI=1S/C11H12O5/c1-11(13)7-4-6(14-2)5-8(15-3)9(7)10(12)16-11/h4-5,13H,1-3H3
• InChI Key: RMGNNSPUTGOLDS-UHFFFAOYSA-N
• Popularity: 1 reference 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): 65.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• SCHEMBL21547797

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.6208	62.08%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6807	68.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8709	87.09%
P-glycoprotein inhibitior	-	0.9132	91.32%
P-glycoprotein substrate	-	0.9590	95.90%
CYP3A4 substrate	+	0.5095	50.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8247	82.47%
CYP3A4 inhibition	-	0.7680	76.80%
CYP2C9 inhibition	-	0.8671	86.71%
CYP2C19 inhibition	-	0.7987	79.87%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	+	0.6563	65.63%
CYP2C8 inhibition	-	0.7027	70.27%
CYP inhibitory promiscuity	-	0.7734	77.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8819	88.19%
Carcinogenicity (trinary)	Non-required	0.4882	48.82%
Eye corrosion	-	0.8687	86.87%
Eye irritation	+	0.9696	96.96%
Skin irritation	-	0.7196	71.96%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7938	79.38%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6267	62.67%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6194	61.94%
Acute Oral Toxicity (c)	II	0.6900	69.00%
Estrogen receptor binding	+	0.5737	57.37%
Androgen receptor binding	-	0.5746	57.46%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6012	60.12%
Aromatase binding	+	0.6509	65.09%
PPAR gamma	+	0.6042	60.42%
Honey bee toxicity	-	0.9491	94.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8422	84.22%

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	98.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.29%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.47%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.31%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.63%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.11%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.52%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.25%	85.14%
CHEMBL2581	P07339	Cathepsin D	83.74%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.34%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.30%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.00%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.68%	96.21%
CHEMBL2535	P11166	Glucose transporter	81.47%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591206
• LOTUS: LTS0236277
• wikiData: Q104196743