4-[(1E)-3,3-dimethyl-2-prop-1-en-2-ylpenta-1,4-dienyl]phenol

Details

• Internal ID: 9fd884d9-0170-4b3d-b645-9d20ae11c77a
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[(1E)-3,3-dimethyl-2-prop-1-en-2-ylpenta-1,4-dienyl]phenol
• SMILES (Canonical): CC(=C)C(=CC1=CC=C(C=C1)O)C(C)(C)C=C
• SMILES (Isomeric): CC(=C)/C(=C\C1=CC=C(C=C1)O)/C(C)(C)C=C
• InChI: InChI=1S/C16H20O/c1-6-16(4,5)15(12(2)3)11-13-7-9-14(17)10-8-13/h6-11,17H,1-2H2,3-5H3/b15-11+
• InChI Key: PKUFKRZKPOCIRZ-RVDMUPIBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O
• Molecular Weight: 228.33 g/mol
• Exact Mass: 228.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8326	83.26%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6380	63.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6485	64.85%
P-glycoprotein inhibitior	-	0.9092	90.92%
P-glycoprotein substrate	-	0.9032	90.32%
CYP3A4 substrate	-	0.5810	58.10%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.7374	73.74%
CYP3A4 inhibition	+	0.6268	62.68%
CYP2C9 inhibition	-	0.6590	65.90%
CYP2C19 inhibition	+	0.5879	58.79%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.5920	59.20%
CYP inhibitory promiscuity	-	0.5925	59.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6105	61.05%
Carcinogenicity (trinary)	Non-required	0.7014	70.14%
Eye corrosion	+	0.7412	74.12%
Eye irritation	+	0.9083	90.83%
Skin irritation	+	0.7025	70.25%
Skin corrosion	+	0.6139	61.39%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5614	56.14%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	+	0.6005	60.05%
skin sensitisation	+	0.8985	89.85%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.8571	85.71%
Nephrotoxicity	+	0.5651	56.51%
Acute Oral Toxicity (c)	III	0.8230	82.30%
Estrogen receptor binding	+	0.7965	79.65%
Androgen receptor binding	+	0.6808	68.08%
Thyroid receptor binding	+	0.6916	69.16%
Glucocorticoid receptor binding	-	0.7012	70.12%
Aromatase binding	+	0.7370	73.70%
PPAR gamma	+	0.6502	65.02%
Honey bee toxicity	-	0.8571	85.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9736	97.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.86%	91.49%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	95.17%	90.93%
CHEMBL242	Q92731	Estrogen receptor beta	94.84%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.72%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.77%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.13%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%

Plants that contains it

• Cymodocea nodosa

Cross-Links

• PubChem: 24779770
• LOTUS: LTS0151606
• wikiData: Q105210659