2-[1,5,5-Trimethyl-10-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-yl]-1-benzofuran-6-ol

Details

• Internal ID: 2fed1002-dd5d-4019-aa3c-bac2fefc2d2c
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-[1,5,5-trimethyl-10-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-yl]-1-benzofuran-6-ol
• InChI: InChI=1S/C29H32O4/c1-16(2)6-9-19-20(24-12-17-7-8-18(30)13-23(17)31-24)14-25-26-21-15-29(5,33-27(19)26)11-10-22(21)28(3,4)32-25/h6-8,12-14,21-22,30H,9-11,15H2,1-5H3
• InChI Key: MGQFZUKDGZUBJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₄
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.23005950 g/mol
• Topological Polar Surface Area (TPSA): 51.80 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 7.52
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.5973	59.73%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7773	77.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7910	79.10%
OATP1B3 inhibitior	+	0.8988	89.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9832	98.32%
P-glycoprotein inhibitior	+	0.8469	84.69%
P-glycoprotein substrate	+	0.6809	68.09%
CYP3A4 substrate	+	0.7051	70.51%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	+	0.3817	38.17%
CYP3A4 inhibition	-	0.5309	53.09%
CYP2C9 inhibition	-	0.6831	68.31%
CYP2C19 inhibition	-	0.7282	72.82%
CYP2D6 inhibition	-	0.9072	90.72%
CYP1A2 inhibition	-	0.6257	62.57%
CYP2C8 inhibition	+	0.8749	87.49%
CYP inhibitory promiscuity	+	0.6097	60.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.8630	86.30%
Skin irritation	-	0.7457	74.57%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8383	83.83%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6003	60.03%
skin sensitisation	-	0.8037	80.37%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9032	90.32%
Acute Oral Toxicity (c)	III	0.3552	35.52%
Estrogen receptor binding	+	0.9345	93.45%
Androgen receptor binding	+	0.8219	82.19%
Thyroid receptor binding	+	0.7313	73.13%
Glucocorticoid receptor binding	+	0.8778	87.78%
Aromatase binding	+	0.7923	79.23%
PPAR gamma	+	0.8508	85.08%
Honey bee toxicity	-	0.7652	76.52%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9974	99.74%

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	98.95%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.41%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.75%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	90.20%	85.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.90%	97.09%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	89.59%	92.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.55%	85.30%
CHEMBL242	Q92731	Estrogen receptor beta	89.54%	98.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.94%	96.95%
CHEMBL4208	P20618	Proteasome component C5	88.32%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.91%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.28%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.19%	83.57%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.16%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.81%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.49%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.36%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.96%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.84%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.38%	93.10%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.33%	85.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.28%	95.93%

Plants that contains it

• Artocarpus lacucha

Cross-Links

• PubChem: 162973438
• LOTUS: LTS0247742
• wikiData: Q105163505