Inonoblin C

Details

• Internal ID: 1544a93a-9cde-4768-a879-c04de2291b8c
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-[4,5-dihydroxy-2-(6-methyl-4-oxopyran-2-yl)phenyl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
• InChI: InChI=1S/C25H18O9/c1-12-6-14(26)8-23(33-12)16-10-20(29)21(30)11-17(16)24-22(31)9-15(34-25(24)32)4-2-13-3-5-18(27)19(28)7-13/h2-11,27-31H,1H3/b4-2+
• InChI Key: WJHRLIAIIVRKTD-DUXPYHPUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₁₈O₉
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.09508215 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• CHEMBL399199

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8647	86.47%
Caco-2	-	0.8260	82.60%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8247	82.47%
OATP2B1 inhibitior	+	0.5764	57.64%
OATP1B1 inhibitior	+	0.9145	91.45%
OATP1B3 inhibitior	+	0.9778	97.78%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8820	88.20%
P-glycoprotein inhibitior	-	0.4384	43.84%
P-glycoprotein substrate	-	0.7918	79.18%
CYP3A4 substrate	+	0.5619	56.19%
CYP2C9 substrate	+	0.6121	61.21%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.8764	87.64%
CYP2C9 inhibition	+	0.6656	66.56%
CYP2C19 inhibition	-	0.7609	76.09%
CYP2D6 inhibition	-	0.9656	96.56%
CYP1A2 inhibition	-	0.9079	90.79%
CYP2C8 inhibition	+	0.6338	63.38%
CYP inhibitory promiscuity	-	0.7495	74.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8911	89.11%
Carcinogenicity (trinary)	Non-required	0.5851	58.51%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.7308	73.08%
Skin irritation	-	0.6392	63.92%
Skin corrosion	-	0.8532	85.32%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7038	70.38%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5484	54.84%
skin sensitisation	-	0.8320	83.20%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7245	72.45%
Acute Oral Toxicity (c)	III	0.4853	48.53%
Estrogen receptor binding	+	0.8730	87.30%
Androgen receptor binding	+	0.9478	94.78%
Thyroid receptor binding	+	0.6079	60.79%
Glucocorticoid receptor binding	+	0.8630	86.30%
Aromatase binding	+	0.5699	56.99%
PPAR gamma	+	0.8457	84.57%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9842	98.42%

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	98.90%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.91%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.24%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.87%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL3194	P02766	Transthyretin	93.80%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.16%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.35%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.01%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.01%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.82%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.57%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.18%	80.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.86%	91.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.67%	93.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.02%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54689767
• LOTUS: LTS0227617
• wikiData: Q77483351