Inonoblin B

Details

• Internal ID: 6d722992-b1e9-4935-b768-5f01e3186f60
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 3-(1-acetyl-1,5,6-trihydroxyinden-2-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
• SMILES (Canonical): CC(=O)C1(C(=CC2=CC(=C(C=C21)O)O)C3=CC4=C(C5=CC(=C(C=C5C(=O)O4)O)O)C(=O)O3)O
• SMILES (Isomeric): CC(=O)C1(C(=CC2=CC(=C(C=C21)O)O)C3=CC4=C(C5=CC(=C(C=C5C(=O)O4)O)O)C(=O)O3)O
• InChI: InChI=1S/C23H14O10/c1-8(24)23(31)12-6-17(28)14(25)3-9(12)2-13(23)18-7-19-20(22(30)32-18)10-4-15(26)16(27)5-11(10)21(29)33-19/h2-7,25-28,31H,1H3
• InChI Key: NITFEFGLVNCSOC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₄O₁₀
• Molecular Weight: 450.30 g/mol
• Exact Mass: 450.05869664 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• CHEMBL236398

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8136	81.36%
OATP2B1 inhibitior	-	0.5582	55.82%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7144	71.44%
P-glycoprotein inhibitior	-	0.7018	70.18%
P-glycoprotein substrate	-	0.5500	55.00%
CYP3A4 substrate	+	0.6212	62.12%
CYP2C9 substrate	-	0.7733	77.33%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.7344	73.44%
CYP2C9 inhibition	+	0.8647	86.47%
CYP2C19 inhibition	+	0.7520	75.20%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8181	81.81%
CYP2C8 inhibition	-	0.7499	74.99%
CYP inhibitory promiscuity	-	0.6040	60.40%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4192	41.92%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8007	80.07%
Skin irritation	-	0.6263	62.63%
Skin corrosion	-	0.9065	90.65%
Ames mutagenesis	+	0.6236	62.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5158	51.58%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7770	77.70%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8448	84.48%
Acute Oral Toxicity (c)	III	0.4189	41.89%
Estrogen receptor binding	+	0.8296	82.96%
Androgen receptor binding	+	0.8098	80.98%
Thyroid receptor binding	+	0.5293	52.93%
Glucocorticoid receptor binding	+	0.7656	76.56%
Aromatase binding	+	0.5441	54.41%
PPAR gamma	+	0.7345	73.45%
Honey bee toxicity	-	0.8150	81.50%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9911	99.11%

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	99.82%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.76%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	96.43%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.38%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.54%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.06%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.06%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.13%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.97%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.92%	99.15%
CHEMBL4208	P20618	Proteasome component C5	81.97%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.40%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25120739
• LOTUS: LTS0148048
• wikiData: Q104919870