3-[4-(3,7-Dimethylocta-2,5,7-trienoxy)-3,5-dimethoxyphenyl]prop-2-en-1-ol

Details

• Internal ID: f2aefda8-1699-4729-90f1-815d7a2a7e76
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3-[4-(3,7-dimethylocta-2,5,7-trienoxy)-3,5-dimethoxyphenyl]prop-2-en-1-ol
• SMILES (Canonical): CC(=C)C=CCC(=CCOC1=C(C=C(C=C1OC)C=CCO)OC)C
• SMILES (Isomeric): CC(=C)C=CCC(=CCOC1=C(C=C(C=C1OC)C=CCO)OC)C
• InChI: InChI=1S/C21H28O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h6-8,10-11,14-15,22H,1,9,12-13H2,2-5H3
• InChI Key: KEIALQFUUYIXCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.8410	84.10%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7210	72.10%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8880	88.80%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8498	84.98%
P-glycoprotein inhibitior	+	0.6820	68.20%
P-glycoprotein substrate	-	0.7715	77.15%
CYP3A4 substrate	+	0.5311	53.11%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.6691	66.91%
CYP3A4 inhibition	+	0.7954	79.54%
CYP2C9 inhibition	-	0.8814	88.14%
CYP2C19 inhibition	-	0.6095	60.95%
CYP2D6 inhibition	-	0.9036	90.36%
CYP1A2 inhibition	-	0.5496	54.96%
CYP2C8 inhibition	+	0.6470	64.70%
CYP inhibitory promiscuity	-	0.7167	71.67%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7678	76.78%
Carcinogenicity (trinary)	Non-required	0.6990	69.90%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.4941	49.41%
Skin irritation	-	0.7698	76.98%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7464	74.64%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5167	51.67%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5918	59.18%
Acute Oral Toxicity (c)	III	0.7321	73.21%
Estrogen receptor binding	+	0.8268	82.68%
Androgen receptor binding	-	0.5957	59.57%
Thyroid receptor binding	+	0.7455	74.55%
Glucocorticoid receptor binding	+	0.7817	78.17%
Aromatase binding	+	0.5298	52.98%
PPAR gamma	+	0.7888	78.88%
Honey bee toxicity	-	0.8332	83.32%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9889	98.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.52%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.95%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.25%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.94%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	85.96%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.88%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.13%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%

Plants that contains it

• Ligularia duciformis

Cross-Links

• PubChem: 162917476
• LOTUS: LTS0061518
• wikiData: Q105139972