[3,4-dimethoxy-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate

Details

• Internal ID: 1ea0adb4-3c27-4999-a319-018d743c6dcd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3,4-dimethoxy-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1OC)OC)OC(=O)C)C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1OC)OC)OC(=O)C)/C)/C)/C)C
• InChI: InChI=1S/C30H44O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-27-28(34-26(6)31)20-21-29(32-7)30(27)33-8/h12,14,16,18,20-21H,9-11,13,15,17,19H2,1-8H3/b23-14+,24-16+,25-18+
• InChI Key: ZEMWEUKQWJNNOA-WCGUESEVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₄
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.32395988 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 8.32
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.5602	56.02%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8596	85.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9228	92.28%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9795	97.95%
P-glycoprotein inhibitior	+	0.9377	93.77%
P-glycoprotein substrate	-	0.8919	89.19%
CYP3A4 substrate	-	0.5058	50.58%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.6843	68.43%
CYP2C9 inhibition	-	0.6934	69.34%
CYP2C19 inhibition	+	0.8278	82.78%
CYP2D6 inhibition	-	0.9042	90.42%
CYP1A2 inhibition	+	0.6466	64.66%
CYP2C8 inhibition	-	0.6933	69.33%
CYP inhibitory promiscuity	-	0.5582	55.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7314	73.14%
Carcinogenicity (trinary)	Non-required	0.6559	65.59%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.7941	79.41%
Skin corrosion	-	0.9838	98.38%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8173	81.73%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7202	72.02%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5286	52.86%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6417	64.17%
Acute Oral Toxicity (c)	III	0.6027	60.27%
Estrogen receptor binding	+	0.6599	65.99%
Androgen receptor binding	-	0.5078	50.78%
Thyroid receptor binding	+	0.5738	57.38%
Glucocorticoid receptor binding	+	0.7556	75.56%
Aromatase binding	+	0.5209	52.09%
PPAR gamma	+	0.7425	74.25%
Honey bee toxicity	-	0.8335	83.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.73%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.43%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.24%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.07%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.43%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.77%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.90%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	84.45%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.88%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.04%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10322410
• LOTUS: LTS0103407
• wikiData: Q105373430