[2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] acetate

Details

• Internal ID: 63805642-74bf-404d-838a-7f9a63d1c8fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds
• IUPAC Name: [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] acetate
• SMILES (Canonical): CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC(=CC2=C1OC(CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC(=O)C
• InChI: InChI=1S/C29H42O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-20-27(31-25(6)30)19-24(5)28(26)32-29/h11,13,15,19-20H,8-10,12,14,16-18H2,1-7H3/b22-13+,23-15+
• InChI Key: LSPZGEMJFARJSN-JWIKZEKMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₃
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.31339520 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 8.20
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.6569	65.69%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7484	74.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8845	88.45%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9614	96.14%
P-glycoprotein inhibitior	+	0.9144	91.44%
P-glycoprotein substrate	-	0.7918	79.18%
CYP3A4 substrate	+	0.6486	64.86%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7585	75.85%
CYP3A4 inhibition	-	0.7465	74.65%
CYP2C9 inhibition	-	0.5518	55.18%
CYP2C19 inhibition	+	0.8297	82.97%
CYP2D6 inhibition	-	0.7921	79.21%
CYP1A2 inhibition	-	0.5477	54.77%
CYP2C8 inhibition	-	0.5909	59.09%
CYP inhibitory promiscuity	+	0.5522	55.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6700	67.00%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8687	86.87%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.6258	62.58%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6026	60.26%
Acute Oral Toxicity (c)	III	0.4866	48.66%
Estrogen receptor binding	+	0.7528	75.28%
Androgen receptor binding	+	0.5616	56.16%
Thyroid receptor binding	+	0.5399	53.99%
Glucocorticoid receptor binding	+	0.6887	68.87%
Aromatase binding	+	0.5781	57.81%
PPAR gamma	+	0.6902	69.02%
Honey bee toxicity	-	0.6829	68.29%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	98.49%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.19%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.55%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.43%	92.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.12%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.89%	95.89%

Plants that contains it

• Iryanthera grandis

Cross-Links

• PubChem: 11711838
• LOTUS: LTS0187320
• wikiData: Q105156712