3-[3-(Hydroxymethyl)-7-methylocta-2,6-dienyl]-4-methoxyphenol

Details

• Internal ID: 4abe3674-f638-4a68-b67d-268849d4ecf1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-[3-(hydroxymethyl)-7-methylocta-2,6-dienyl]-4-methoxyphenol
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C=CC(=C1)O)OC)CO)C
• SMILES (Isomeric): CC(=CCCC(=CCC1=C(C=CC(=C1)O)OC)CO)C
• InChI: InChI=1S/C17H24O3/c1-13(2)5-4-6-14(12-18)7-8-15-11-16(19)9-10-17(15)20-3/h5,7,9-11,18-19H,4,6,8,12H2,1-3H3
• InChI Key: NJDITOSUCXZLIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8980	89.80%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9226	92.26%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8621	86.21%
OATP1B3 inhibitior	+	0.9095	90.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5608	56.08%
P-glycoprotein inhibitior	-	0.9041	90.41%
P-glycoprotein substrate	-	0.6581	65.81%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	+	0.3737	37.37%
CYP3A4 inhibition	+	0.7189	71.89%
CYP2C9 inhibition	+	0.5574	55.74%
CYP2C19 inhibition	+	0.6719	67.19%
CYP2D6 inhibition	-	0.7121	71.21%
CYP1A2 inhibition	+	0.8256	82.56%
CYP2C8 inhibition	+	0.5610	56.10%
CYP inhibitory promiscuity	+	0.6246	62.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7771	77.71%
Carcinogenicity (trinary)	Non-required	0.7288	72.88%
Eye corrosion	-	0.9801	98.01%
Eye irritation	+	0.6632	66.32%
Skin irritation	-	0.7687	76.87%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6795	67.95%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5428	54.28%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4769	47.69%
Acute Oral Toxicity (c)	III	0.6393	63.93%
Estrogen receptor binding	+	0.8075	80.75%
Androgen receptor binding	-	0.6008	60.08%
Thyroid receptor binding	+	0.6449	64.49%
Glucocorticoid receptor binding	-	0.4685	46.85%
Aromatase binding	-	0.5140	51.40%
PPAR gamma	+	0.6847	68.47%
Honey bee toxicity	-	0.8490	84.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	96.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.49%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.02%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.39%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.93%	92.08%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.78%	89.62%
CHEMBL1255126	O15151	Protein Mdm4	86.05%	90.20%
CHEMBL2535	P11166	Glucose transporter	84.17%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.44%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.38%	96.00%
CHEMBL4208	P20618	Proteasome component C5	82.14%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.79%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.64%	95.56%

Plants that contains it

• Heliotropium glutinosum

Cross-Links

• PubChem: 162867533
• LOTUS: LTS0006229
• wikiData: Q105180095