Viticolin B

Details

• Internal ID: 9ad8dee0-580f-44e7-893f-ddd823192579
• Taxonomy: Hydrocarbon derivatives > Tropones
• IUPAC Name: 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
• InChI: InChI=1S/C10H10O6/c1-15-7-4-5(10(13)14)3-6(11)9(16-2)8(7)12/h3-4,12H,1-2H3,(H,13,14)
• InChI Key: WVBPTDMOPNMMDP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₆
• Molecular Weight: 226.18 g/mol
• Exact Mass: 226.04773803 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.47
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL3588898

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9329	93.29%
Caco-2	-	0.5136	51.36%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8091	80.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9423	94.23%
OATP1B3 inhibitior	+	0.9201	92.01%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9641	96.41%
P-glycoprotein inhibitior	-	0.9162	91.62%
P-glycoprotein substrate	-	0.9625	96.25%
CYP3A4 substrate	-	0.6235	62.35%
CYP2C9 substrate	-	0.6635	66.35%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.9641	96.41%
CYP2C9 inhibition	-	0.9151	91.51%
CYP2C19 inhibition	-	0.8913	89.13%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.9151	91.51%
CYP2C8 inhibition	-	0.7132	71.32%
CYP inhibitory promiscuity	-	0.9744	97.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6964	69.64%
Carcinogenicity (trinary)	Non-required	0.7269	72.69%
Eye corrosion	-	0.7113	71.13%
Eye irritation	+	0.9677	96.77%
Skin irritation	-	0.5451	54.51%
Skin corrosion	-	0.6077	60.77%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8533	85.33%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8081	80.81%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7193	71.93%
Acute Oral Toxicity (c)	II	0.6138	61.38%
Estrogen receptor binding	+	0.6036	60.36%
Androgen receptor binding	-	0.7432	74.32%
Thyroid receptor binding	-	0.7299	72.99%
Glucocorticoid receptor binding	-	0.7082	70.82%
Aromatase binding	-	0.5900	59.00%
PPAR gamma	-	0.7769	77.69%
Honey bee toxicity	-	0.9612	96.12%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	+	0.8972	89.72%

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	94.42%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.50%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.57%	94.42%
CHEMBL2535	P11166	Glucose transporter	87.05%	98.75%
CHEMBL4208	P20618	Proteasome component C5	86.90%	90.00%
CHEMBL3194	P02766	Transthyretin	85.70%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	83.25%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.55%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.50%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.58%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51350070
• LOTUS: LTS0110721
• wikiData: Q76430983