5-Hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one

Details

• Internal ID: c400ef0a-49eb-4346-b600-acb9340816ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one
• InChI: InChI=1S/C17H18O5/c1-8-7-22-16-11(8)9(2)13-12(15(16)21-5)14(18)10(20-4)6-17(13,3)19/h6-7,19H,1-5H3
• InChI Key: ZSZNQNMKQOVZAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6091	60.91%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7016	70.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9162	91.62%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6625	66.25%
P-glycoprotein inhibitior	-	0.6673	66.73%
P-glycoprotein substrate	-	0.8860	88.60%
CYP3A4 substrate	+	0.5678	56.78%
CYP2C9 substrate	-	0.8048	80.48%
CYP2D6 substrate	-	0.8108	81.08%
CYP3A4 inhibition	+	0.6842	68.42%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	+	0.5905	59.05%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	+	0.6936	69.36%
CYP2C8 inhibition	+	0.5354	53.54%
CYP inhibitory promiscuity	+	0.8454	84.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4964	49.64%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.6693	66.93%
Skin irritation	-	0.7319	73.19%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5315	53.15%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	+	0.6699	66.99%
skin sensitisation	-	0.7742	77.42%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5225	52.25%
Acute Oral Toxicity (c)	II	0.4963	49.63%
Estrogen receptor binding	+	0.6911	69.11%
Androgen receptor binding	-	0.4820	48.20%
Thyroid receptor binding	+	0.5385	53.85%
Glucocorticoid receptor binding	+	0.6562	65.62%
Aromatase binding	+	0.6271	62.71%
PPAR gamma	+	0.6532	65.32%
Honey bee toxicity	-	0.9085	90.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9833	98.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.77%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.56%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.94%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.74%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.46%	92.68%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.60%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.18%	94.73%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.94%	85.94%
CHEMBL2581	P07339	Cathepsin D	82.71%	98.95%

Plants that contains it

• Senecio madagascariensis

Cross-Links

• PubChem: 10851880
• LOTUS: LTS0215865
• wikiData: Q105382804