4-(3-Ethenyl-7-hydroxy-3,7-dimethylocta-1,5-dienyl)phenol

Details

• Internal ID: d834bfdd-a18c-4a71-ad37-4dc098a5e99e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-(3-ethenyl-7-hydroxy-3,7-dimethylocta-1,5-dienyl)phenol
• InChI: InChI=1S/C18H24O2/c1-5-18(4,13-6-12-17(2,3)20)14-11-15-7-9-16(19)10-8-15/h5-12,14,19-20H,1,13H2,2-4H3
• InChI Key: KGYDEXUROYEYFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₂
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.8180	81.80%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6752	67.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7949	79.49%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7686	76.86%
P-glycoprotein inhibitior	-	0.9173	91.73%
P-glycoprotein substrate	-	0.8943	89.43%
CYP3A4 substrate	-	0.5340	53.40%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7465	74.65%
CYP3A4 inhibition	+	0.6640	66.40%
CYP2C9 inhibition	-	0.5752	57.52%
CYP2C19 inhibition	-	0.5143	51.43%
CYP2D6 inhibition	-	0.8191	81.91%
CYP1A2 inhibition	-	0.5624	56.24%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.5462	54.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5918	59.18%
Carcinogenicity (trinary)	Non-required	0.6508	65.08%
Eye corrosion	-	0.6127	61.27%
Eye irritation	-	0.6050	60.50%
Skin irritation	-	0.5345	53.45%
Skin corrosion	+	0.6549	65.49%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4086	40.86%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.9126	91.26%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5737	57.37%
Acute Oral Toxicity (c)	III	0.8968	89.68%
Estrogen receptor binding	+	0.8902	89.02%
Androgen receptor binding	+	0.5558	55.58%
Thyroid receptor binding	+	0.7286	72.86%
Glucocorticoid receptor binding	+	0.5855	58.55%
Aromatase binding	+	0.7960	79.60%
PPAR gamma	+	0.6980	69.80%
Honey bee toxicity	-	0.9210	92.10%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9799	97.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	94.95%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.51%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.06%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.76%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.58%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.85%	89.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.60%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.46%	96.00%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 85196406
• LOTUS: LTS0151064
• wikiData: Q105141035