1-methoxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene

Details

• Internal ID: e97e64f7-1fa7-496b-b975-94e62a5a841d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1-methoxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
• InChI: InChI=1S/C42H52O2/c1-29(19-15-21-31(3)23-25-39-33(5)27-41(43-11)37(9)35(39)7)17-13-14-18-30(2)20-16-22-32(4)24-26-40-34(6)28-42(44-12)38(10)36(40)8/h13-28H,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
• InChI Key: SOXWBUZWHMMBGV-QQXHRLQXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂O₂
• Molecular Weight: 588.90 g/mol
• Exact Mass: 588.396730897 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 14.00
• Atomic LogP (AlogP): 11.73
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.7259	72.59%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7916	79.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8479	84.79%
OATP1B3 inhibitior	+	0.9758	97.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9932	99.32%
P-glycoprotein inhibitior	+	0.8916	89.16%
P-glycoprotein substrate	-	0.8592	85.92%
CYP3A4 substrate	-	0.5137	51.37%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	-	0.6859	68.59%
CYP3A4 inhibition	-	0.5174	51.74%
CYP2C9 inhibition	-	0.7797	77.97%
CYP2C19 inhibition	+	0.8964	89.64%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	+	0.8826	88.26%
CYP2C8 inhibition	-	0.6266	62.66%
CYP inhibitory promiscuity	+	0.9475	94.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6543	65.43%
Carcinogenicity (trinary)	Non-required	0.5370	53.70%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.8574	85.74%
Skin irritation	-	0.8586	85.86%
Skin corrosion	-	0.9909	99.09%
Ames mutagenesis	-	0.7224	72.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.9561	95.61%
Micronuclear	-	0.7067	70.67%
Hepatotoxicity	+	0.7737	77.37%
skin sensitisation	+	0.6285	62.85%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6853	68.53%
Acute Oral Toxicity (c)	III	0.8000	80.00%
Estrogen receptor binding	+	0.8683	86.83%
Androgen receptor binding	+	0.8469	84.69%
Thyroid receptor binding	+	0.7348	73.48%
Glucocorticoid receptor binding	+	0.7962	79.62%
Aromatase binding	+	0.5796	57.96%
PPAR gamma	+	0.7335	73.35%
Honey bee toxicity	-	0.8946	89.46%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9885	98.85%

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	92.46%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.56%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.68%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.19%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.22%	89.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.02%	90.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.34%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.13%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12084686
• LOTUS: LTS0189096
• wikiData: Q105257284