Violaceoid B

Details

• Internal ID: d937407e-07a5-4d9b-83b2-b57dea574390
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-(1-hydroxyheptyl)-3-(hydroxymethyl)benzene-1,4-diol
• InChI: InChI=1S/C14H22O4/c1-2-3-4-5-6-12(17)14-10(9-15)11(16)7-8-13(14)18/h7-8,12,15-18H,2-6,9H2,1H3
• InChI Key: UAIOXSJSOUCTHE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• CHEMBL3286750

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	-	0.5269	52.69%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.8167	81.67%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.8618	86.18%
OATP1B3 inhibitior	+	0.9033	90.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7792	77.92%
BSEP inhibitior	-	0.8766	87.66%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.8135	81.35%
CYP3A4 substrate	-	0.6013	60.13%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.3729	37.29%
CYP3A4 inhibition	+	0.7400	74.00%
CYP2C9 inhibition	-	0.8294	82.94%
CYP2C19 inhibition	-	0.8001	80.01%
CYP2D6 inhibition	-	0.8474	84.74%
CYP1A2 inhibition	+	0.5658	56.58%
CYP2C8 inhibition	-	0.8517	85.17%
CYP inhibitory promiscuity	-	0.7439	74.39%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.7632	76.32%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8589	85.89%
Skin irritation	+	0.5174	51.74%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7328	73.28%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6796	67.96%
skin sensitisation	+	0.5360	53.60%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6109	61.09%
Acute Oral Toxicity (c)	III	0.7890	78.90%
Estrogen receptor binding	+	0.6011	60.11%
Androgen receptor binding	-	0.6277	62.77%
Thyroid receptor binding	+	0.5504	55.04%
Glucocorticoid receptor binding	-	0.5474	54.74%
Aromatase binding	-	0.7880	78.80%
PPAR gamma	+	0.8259	82.59%
Honey bee toxicity	-	0.9908	99.08%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6188	61.88%
Fish aquatic toxicity	+	0.9654	96.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.52%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.37%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.56%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.50%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.88%	93.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.35%	93.99%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.35%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	83.55%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	83.20%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	81.50%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71767320
• LOTUS: LTS0135698
• wikiData: Q77382341