Violaceoid D

Details

• Internal ID: 27e30e41-4782-4373-8e8c-f1c4e36ef69d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol
• InChI: InChI=1S/C14H22O3/c1-2-3-4-5-8-13(16)11-7-6-9-14(17)12(11)10-15/h6-7,9,13,15-17H,2-5,8,10H2,1H3
• InChI Key: YFHSCNMWYNQDGC-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: 3.30
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL3286752

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.6699	66.99%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8319	83.19%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9155	91.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8042	80.42%
BSEP inhibitior	-	0.9096	90.96%
P-glycoprotein inhibitior	-	0.9708	97.08%
P-glycoprotein substrate	-	0.6634	66.34%
CYP3A4 substrate	-	0.5322	53.22%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.3729	37.29%
CYP3A4 inhibition	+	0.6537	65.37%
CYP2C9 inhibition	-	0.7915	79.15%
CYP2C19 inhibition	-	0.7578	75.78%
CYP2D6 inhibition	-	0.8548	85.48%
CYP1A2 inhibition	+	0.6390	63.90%
CYP2C8 inhibition	-	0.7745	77.45%
CYP inhibitory promiscuity	-	0.6986	69.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7316	73.16%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8550	85.50%
Skin irritation	+	0.5349	53.49%
Skin corrosion	-	0.8973	89.73%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3711	37.11%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6584	65.84%
skin sensitisation	+	0.5811	58.11%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7163	71.63%
Acute Oral Toxicity (c)	III	0.7619	76.19%
Estrogen receptor binding	+	0.5738	57.38%
Androgen receptor binding	-	0.7613	76.13%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5194	51.94%
Aromatase binding	-	0.8101	81.01%
PPAR gamma	+	0.8581	85.81%
Honey bee toxicity	-	0.9872	98.72%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5892	58.92%
Fish aquatic toxicity	+	0.9572	95.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.87%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.80%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.42%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	92.22%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.15%	93.99%
CHEMBL1907	P15144	Aminopeptidase N	90.80%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.86%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.84%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.46%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.48%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	81.58%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71767461
• LOTUS: LTS0087819
• wikiData: Q104201636