methyl 2-[5-acetyloxy-4-(furan-3-yl)-4a,6b,8,8,11a-pentamethyl-2,9-dioxo-5,7-dihydro-4H-[1]benzofuro[2,3-f]isochromen-7-yl]acetate

Details

• Internal ID: ed0f3655-803b-48f1-924d-faddcc7f4576
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: methyl 2-[5-acetyloxy-4-(furan-3-yl)-4a,6b,8,8,11a-pentamethyl-2,9-dioxo-5,7-dihydro-4H-[1]benzofuro[2,3-f]isochromen-7-yl]acetate
• InChI: InChI=1S/C29H32O9/c1-15(30)36-21-10-18-27(4)17(11-23(32)34-7)26(2,3)20(31)13-22(27)38-29(18,6)19-12-24(33)37-25(28(19,21)5)16-8-9-35-14-16/h8-10,12-14,17,21,25H,11H2,1-7H3
• InChI Key: QYTJSRHOAZFDIM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₉
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.20463259 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 4.15
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	-	0.6932	69.32%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8071	80.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.5000	50.00%
OATP1B3 inhibitior	+	0.8323	83.23%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9866	98.66%
P-glycoprotein inhibitior	+	0.8697	86.97%
P-glycoprotein substrate	+	0.6363	63.63%
CYP3A4 substrate	+	0.6823	68.23%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8800	88.00%
CYP3A4 inhibition	+	0.7088	70.88%
CYP2C9 inhibition	-	0.6921	69.21%
CYP2C19 inhibition	-	0.6499	64.99%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.8386	83.86%
CYP2C8 inhibition	+	0.7130	71.30%
CYP inhibitory promiscuity	+	0.7018	70.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.5039	50.39%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8368	83.68%
Skin irritation	-	0.7314	73.14%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7848	78.48%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	-	0.6446	64.46%
skin sensitisation	-	0.7336	73.36%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5921	59.21%
Acute Oral Toxicity (c)	III	0.6329	63.29%
Estrogen receptor binding	+	0.8390	83.90%
Androgen receptor binding	+	0.7093	70.93%
Thyroid receptor binding	+	0.7174	71.74%
Glucocorticoid receptor binding	+	0.8382	83.82%
Aromatase binding	+	0.6375	63.75%
PPAR gamma	+	0.8032	80.32%
Honey bee toxicity	-	0.7145	71.45%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9816	98.16%

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	98.54%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.06%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.51%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.44%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.35%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.20%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.60%	94.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.22%	81.11%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.63%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.20%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%

Plants that contains it

• Hortia oreadica

Cross-Links

• PubChem: 162820369
• LOTUS: LTS0137353
• wikiData: Q104196363