4-(2,4,5-Trimethoxyphenyl)but-3-en-1-ol

Details

• Internal ID: c358a8dd-1e1b-4d62-8853-569081b12922
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 4-(2,4,5-trimethoxyphenyl)but-3-en-1-ol
• SMILES (Canonical): COC1=CC(=C(C=C1C=CCCO)OC)OC
• SMILES (Isomeric): COC1=CC(=C(C=C1C=CCCO)OC)OC
• InChI: InChI=1S/C13H18O4/c1-15-11-9-13(17-3)12(16-2)8-10(11)6-4-5-7-14/h4,6,8-9,14H,5,7H2,1-3H3
• InChI Key: DTSLBABWMRJFAX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.9146	91.46%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8224	82.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.4302	43.02%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5793	57.93%
P-glycoprotein inhibitior	-	0.9371	93.71%
P-glycoprotein substrate	-	0.8704	87.04%
CYP3A4 substrate	-	0.6310	63.10%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	+	0.3716	37.16%
CYP3A4 inhibition	-	0.6089	60.89%
CYP2C9 inhibition	-	0.9424	94.24%
CYP2C19 inhibition	-	0.8027	80.27%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.6283	62.83%
CYP2C8 inhibition	-	0.8753	87.53%
CYP inhibitory promiscuity	-	0.8059	80.59%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.7567	75.67%
Eye corrosion	-	0.9568	95.68%
Eye irritation	+	0.5933	59.33%
Skin irritation	-	0.6593	65.93%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6844	68.44%
Micronuclear	-	0.8567	85.67%
Hepatotoxicity	-	0.6037	60.37%
skin sensitisation	+	0.5511	55.11%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7156	71.56%
Acute Oral Toxicity (c)	III	0.7761	77.61%
Estrogen receptor binding	+	0.5556	55.56%
Androgen receptor binding	-	0.8597	85.97%
Thyroid receptor binding	-	0.5880	58.80%
Glucocorticoid receptor binding	-	0.5601	56.01%
Aromatase binding	-	0.5447	54.47%
PPAR gamma	-	0.7318	73.18%
Honey bee toxicity	-	0.9459	94.59%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.6154	61.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.30%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.40%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.09%	95.56%
CHEMBL2885	P07451	Carbonic anhydrase III	81.53%	87.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.24%	86.92%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 75604145
• LOTUS: LTS0050736
• wikiData: Q104988998