Violaceoid C

Details

• Internal ID: 88616ad9-ecea-4caa-9bde-36f5f76dbbc8
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol
• InChI: InChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-12(10-15)14(17)9-8-13(11)16/h8-9,15-17H,2-7,10H2,1H3
• InChI Key: OBUAVYZMEDOAEY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL3286751

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.7863	78.63%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8504	85.04%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.8550	85.50%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8672	86.72%
P-glycoprotein inhibitior	-	0.9260	92.60%
P-glycoprotein substrate	-	0.8684	86.84%
CYP3A4 substrate	-	0.6165	61.65%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	+	0.3582	35.82%
CYP3A4 inhibition	+	0.6008	60.08%
CYP2C9 inhibition	-	0.6433	64.33%
CYP2C19 inhibition	-	0.6075	60.75%
CYP2D6 inhibition	-	0.7922	79.22%
CYP1A2 inhibition	+	0.7146	71.46%
CYP2C8 inhibition	-	0.8129	81.29%
CYP inhibitory promiscuity	+	0.5221	52.21%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8423	84.23%
Carcinogenicity (trinary)	Non-required	0.7237	72.37%
Eye corrosion	-	0.9381	93.81%
Eye irritation	+	0.7450	74.50%
Skin irritation	-	0.5267	52.67%
Skin corrosion	-	0.8409	84.09%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7306	73.06%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.6537	65.37%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6830	68.30%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6631	66.31%
Acute Oral Toxicity (c)	III	0.7379	73.79%
Estrogen receptor binding	+	0.5852	58.52%
Androgen receptor binding	+	0.5877	58.77%
Thyroid receptor binding	+	0.5476	54.76%
Glucocorticoid receptor binding	-	0.5644	56.44%
Aromatase binding	-	0.7797	77.97%
PPAR gamma	+	0.8876	88.76%
Honey bee toxicity	-	0.9956	99.56%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7051	70.51%
Fish aquatic toxicity	+	0.9867	98.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.19%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.64%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	88.36%	97.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.11%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.00%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.00%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	83.62%	99.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.66%	95.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.33%	96.37%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.59%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71767322
• LOTUS: LTS0244627
• wikiData: Q104193215