(2E,6E,10E)-13-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienal

Details

• Internal ID: 0bdfd69a-4860-4ea7-9e97-120ca2f444da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols
• IUPAC Name: (2E,6E,10E)-13-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienal
• InChI: InChI=1S/C27H38O3/c1-20(11-7-12-22(3)19-28)9-6-10-21(2)13-8-15-27(5)16-14-24-18-25(29)17-23(4)26(24)30-27/h9,12-13,17-19,29H,6-8,10-11,14-16H2,1-5H3/b20-9+,21-13+,22-12+/t27-/m0/s1
• InChI Key: OKDOOPKXOAEBFT-HBCLTNMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₃
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.28209507 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 7.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.5759	57.59%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7224	72.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8515	85.15%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9458	94.58%
P-glycoprotein inhibitior	+	0.8798	87.98%
P-glycoprotein substrate	-	0.6805	68.05%
CYP3A4 substrate	+	0.6647	66.47%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.7601	76.01%
CYP3A4 inhibition	-	0.6470	64.70%
CYP2C9 inhibition	-	0.7551	75.51%
CYP2C19 inhibition	-	0.5146	51.46%
CYP2D6 inhibition	-	0.8671	86.71%
CYP1A2 inhibition	+	0.5400	54.00%
CYP2C8 inhibition	+	0.6007	60.07%
CYP inhibitory promiscuity	-	0.5525	55.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6853	68.53%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9177	91.77%
Skin irritation	-	0.6616	66.16%
Skin corrosion	-	0.9530	95.30%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9417	94.17%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	-	0.7108	71.08%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7124	71.24%
Acute Oral Toxicity (c)	III	0.6678	66.78%
Estrogen receptor binding	+	0.7987	79.87%
Androgen receptor binding	-	0.4837	48.37%
Thyroid receptor binding	+	0.6944	69.44%
Glucocorticoid receptor binding	+	0.6868	68.68%
Aromatase binding	+	0.6819	68.19%
PPAR gamma	+	0.7930	79.30%
Honey bee toxicity	-	0.8356	83.56%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9883	98.83%

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	98.90%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.88%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL233	P35372	Mu opioid receptor	90.58%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.56%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.60%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.20%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.64%	93.10%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.39%	93.40%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.05%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%
CHEMBL236	P41143	Delta opioid receptor	80.89%	99.35%
CHEMBL4208	P20618	Proteasome component C5	80.54%	90.00%

Plants that contains it

• Garcinia kola

Cross-Links

• PubChem: 163195349
• LOTUS: LTS0071299
• wikiData: Q105193484