1-(2,5-Dihydroxy-3-methylphenyl)-3,7,11-trimethyldodeca-2,6,10-trien-5-one

Details

• Internal ID: d20fdc19-7e22-4274-ac26-547c497c9f74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyldodeca-2,6,10-trien-5-one
• InChI: InChI=1S/C22H30O3/c1-15(2)7-6-8-16(3)11-20(23)12-17(4)9-10-19-14-21(24)13-18(5)22(19)25/h7,9,11,13-14,24-25H,6,8,10,12H2,1-5H3
• InChI Key: GRTPGCZAKYXPOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₃
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.55
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.6631	66.31%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9115	91.15%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8688	86.88%
P-glycoprotein inhibitior	-	0.7063	70.63%
P-glycoprotein substrate	-	0.8083	80.83%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.8253	82.53%
CYP3A4 inhibition	+	0.7398	73.98%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5944	59.44%
CYP2D6 inhibition	-	0.7755	77.55%
CYP1A2 inhibition	+	0.8081	80.81%
CYP2C8 inhibition	-	0.6865	68.65%
CYP inhibitory promiscuity	+	0.6052	60.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7862	78.62%
Carcinogenicity (trinary)	Non-required	0.6717	67.17%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.6784	67.84%
Skin irritation	-	0.6682	66.82%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6808	68.08%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6555	65.55%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6288	62.88%
Acute Oral Toxicity (c)	III	0.5629	56.29%
Estrogen receptor binding	+	0.8345	83.45%
Androgen receptor binding	+	0.6500	65.00%
Thyroid receptor binding	+	0.6209	62.09%
Glucocorticoid receptor binding	+	0.6235	62.35%
Aromatase binding	+	0.6173	61.73%
PPAR gamma	+	0.9064	90.64%
Honey bee toxicity	-	0.8959	89.59%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.55%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.53%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.21%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.41%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.28%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.27%	85.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.88%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.17%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.54%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.84%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.71%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.79%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.75%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.07%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73074461
• LOTUS: LTS0015312
• wikiData: Q105016525