Engyodontiumone I

Details

• Internal ID: d62ce9a3-71b7-450b-b8be-955d31957e10
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-hydroxy-4-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]benzoic acid
• InChI: InChI=1S/C15H20O4/c1-10(5-4-8-15(2,3)19)12-7-6-11(14(17)18)9-13(12)16/h5-7,9,16,19H,4,8H2,1-3H3,(H,17,18)/b10-5+
• InChI Key: YKESKAIEXRBSCH-BJMVGYQFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 3-hydroxy-4-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]benzoic acid
• 3-Hydroxy-4-((2E)-6-hydroxy-6-methylhept-2-en-2-yl)benzoate
• 3-Hydroxy-4-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]benzoate
• 3-hydroxy-4-((E)-6-hydroxy-6-methylhept-2-en-2-yl)benzoic acid
• RefChem:136844
• CHEBI:209196

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6844	68.44%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8107	81.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6332	63.32%
P-glycoprotein inhibitior	-	0.9558	95.58%
P-glycoprotein substrate	-	0.8713	87.13%
CYP3A4 substrate	-	0.6456	64.56%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	-	0.7566	75.66%
CYP2C9 inhibition	-	0.6331	63.31%
CYP2C19 inhibition	-	0.7449	74.49%
CYP2D6 inhibition	-	0.8724	87.24%
CYP1A2 inhibition	-	0.6260	62.60%
CYP2C8 inhibition	+	0.4488	44.88%
CYP inhibitory promiscuity	-	0.8102	81.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7472	74.72%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.8673	86.73%
Skin irritation	-	0.5579	55.79%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5303	53.03%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	+	0.6988	69.88%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5533	55.33%
Acute Oral Toxicity (c)	III	0.7137	71.37%
Estrogen receptor binding	+	0.7365	73.65%
Androgen receptor binding	-	0.6538	65.38%
Thyroid receptor binding	+	0.5710	57.10%
Glucocorticoid receptor binding	+	0.6604	66.04%
Aromatase binding	+	0.5619	56.19%
PPAR gamma	+	0.7928	79.28%
Honey bee toxicity	-	0.9489	94.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9926	99.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.36%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.54%	89.34%
CHEMBL3194	P02766	Transthyretin	89.50%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.10%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.11%	94.42%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.73%	87.67%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.77%	95.71%
CHEMBL4208	P20618	Proteasome component C5	82.86%	90.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.73%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586970
• LOTUS: LTS0059905
• wikiData: Q77518325