3-[3-Methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-en-1-ol

Details

• Internal ID: 8cf87c1d-a28a-41b8-8c1b-0228bd4517db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-en-1-ol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCOC1=C(C=C(C=C1)C=CCO)OC)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCOC1=C(C=C(C=C1)C=CCO)OC)C)C)C
• InChI: InChI=1S/C25H36O3/c1-20(2)9-6-10-21(3)11-7-12-22(4)16-18-28-24-15-14-23(13-8-17-26)19-25(24)27-5/h8-9,11,13-16,19,26H,6-7,10,12,17-18H2,1-5H3
• InChI Key: VVTKFYQYTACVNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₃
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.26644501 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.50
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7770	77.70%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8674	86.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9817	98.17%
P-glycoprotein inhibitior	+	0.8548	85.48%
P-glycoprotein substrate	-	0.8026	80.26%
CYP3A4 substrate	+	0.5305	53.05%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.6691	66.91%
CYP3A4 inhibition	+	0.6562	65.62%
CYP2C9 inhibition	-	0.7798	77.98%
CYP2C19 inhibition	+	0.5155	51.55%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	+	0.5607	56.07%
CYP2C8 inhibition	+	0.5758	57.58%
CYP inhibitory promiscuity	-	0.7564	75.64%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8071	80.71%
Carcinogenicity (trinary)	Non-required	0.6716	67.16%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.8541	85.41%
Skin irritation	-	0.7811	78.11%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8823	88.23%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	+	0.5091	50.91%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6950	69.50%
Acute Oral Toxicity (c)	III	0.7927	79.27%
Estrogen receptor binding	+	0.7749	77.49%
Androgen receptor binding	+	0.6950	69.50%
Thyroid receptor binding	+	0.6721	67.21%
Glucocorticoid receptor binding	+	0.5693	56.93%
Aromatase binding	+	0.5214	52.14%
PPAR gamma	+	0.7194	71.94%
Honey bee toxicity	-	0.8887	88.87%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9837	98.37%

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	96.94%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.83%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.83%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.54%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.24%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.89%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.28%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.17%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.07%	95.56%

Plants that contains it

• Nassauvia revoluta

Cross-Links

• PubChem: 162881097
• LOTUS: LTS0097191
• wikiData: Q105297863