3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2H-1-benzofuran-6-one

Details

• Internal ID: 3eee6210-d5df-4f0e-84d9-3196efc2e8e9
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2H-1-benzofuran-6-one
• InChI: InChI=1S/C23H30O7/c1-8-9-15-12-22(28-6)14(2)20(30-23(22,29-7)13-17(15)24)16-10-18(25-3)21(27-5)19(11-16)26-4/h8,10-12,14,20H,1,9,13H2,2-7H3
• InChI Key: OWNOMYDKGUCRQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₇
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.19915329 g/mol
• Topological Polar Surface Area (TPSA): 72.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6520	65.20%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6416	64.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8789	87.89%
OATP1B3 inhibitior	+	0.8133	81.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8818	88.18%
P-glycoprotein inhibitior	+	0.7736	77.36%
P-glycoprotein substrate	-	0.7261	72.61%
CYP3A4 substrate	+	0.6040	60.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	+	0.8011	80.11%
CYP2C9 inhibition	-	0.7009	70.09%
CYP2C19 inhibition	+	0.6429	64.29%
CYP2D6 inhibition	-	0.9487	94.87%
CYP1A2 inhibition	-	0.6285	62.85%
CYP2C8 inhibition	+	0.5845	58.45%
CYP inhibitory promiscuity	+	0.8225	82.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5010	50.10%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8444	84.44%
Skin irritation	-	0.7541	75.41%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6491	64.91%
Micronuclear	-	0.5682	56.82%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7477	74.77%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6534	65.34%
Acute Oral Toxicity (c)	III	0.4129	41.29%
Estrogen receptor binding	+	0.8288	82.88%
Androgen receptor binding	+	0.6248	62.48%
Thyroid receptor binding	+	0.6730	67.30%
Glucocorticoid receptor binding	+	0.7176	71.76%
Aromatase binding	+	0.6796	67.96%
PPAR gamma	+	0.6680	66.80%
Honey bee toxicity	-	0.7212	72.12%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.29%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.89%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.45%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	91.39%	92.98%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.84%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.37%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.36%	97.09%
CHEMBL4530	P00488	Coagulation factor XIII	83.11%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.48%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.35%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162898561
• LOTUS: LTS0060367
• wikiData: Q105202153