4-[(1E)-3-Ethenyl-7-methylocta-1,6-dien-1-yl]phenol

Details

• Internal ID: 039df681-96e6-4111-a37f-d150503765ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 4-[(1E)-3-ethenyl-7-methylocta-1,6-dienyl]phenol
• InChI: InChI=1S/C17H22O/c1-4-15(7-5-6-14(2)3)8-9-16-10-12-17(18)13-11-16/h4,6,8-13,15,18H,1,5,7H2,2-3H3/b9-8+
• InChI Key: HFGJBFLUJAGDTP-CMDGGOBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O
• Molecular Weight: 242.36 g/mol
• Exact Mass: 242.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 4-[(1E)-3-Ethenyl-7-methylocta-1,6-dien-1-yl]phenol
• DTXSID20670022
• AKOS015965361
• AC-20188
• DB-241560
• 4-[(1E)-7-methyl-3-vinyl-1,6-octadien-1-yl]phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9111	91.11%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5642	56.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8588	85.88%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6356	63.56%
P-glycoprotein inhibitior	-	0.9270	92.70%
P-glycoprotein substrate	-	0.8645	86.45%
CYP3A4 substrate	-	0.5611	56.11%
CYP2C9 substrate	+	0.5905	59.05%
CYP2D6 substrate	-	0.6930	69.30%
CYP3A4 inhibition	-	0.6071	60.71%
CYP2C9 inhibition	-	0.7804	78.04%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8490	84.90%
CYP1A2 inhibition	+	0.6478	64.78%
CYP2C8 inhibition	-	0.8071	80.71%
CYP inhibitory promiscuity	+	0.5224	52.24%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6550	65.50%
Carcinogenicity (trinary)	Non-required	0.6798	67.98%
Eye corrosion	+	0.4792	47.92%
Eye irritation	-	0.7027	70.27%
Skin irritation	+	0.6445	64.45%
Skin corrosion	+	0.7152	71.52%
Ames mutagenesis	-	0.7837	78.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7507	75.07%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.9211	92.11%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5632	56.32%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5529	55.29%
Acute Oral Toxicity (c)	III	0.8671	86.71%
Estrogen receptor binding	+	0.8658	86.58%
Androgen receptor binding	+	0.5788	57.88%
Thyroid receptor binding	+	0.6272	62.72%
Glucocorticoid receptor binding	-	0.5932	59.32%
Aromatase binding	+	0.7980	79.80%
PPAR gamma	+	0.8317	83.17%
Honey bee toxicity	-	0.8308	83.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9767	97.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.65%	93.10%
CHEMBL242	Q92731	Estrogen receptor beta	90.93%	98.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.52%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.91%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.90%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.61%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.50%	86.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.92%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.07%	99.17%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 45358110
• NPASS: NPC93035