(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol

Details

• Internal ID: 15356735-1329-442e-8311-bebe641fcb23
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocopherols
• IUPAC Name: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol
• SMILES (Canonical): CC1=C(C2=C(C=CC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
• SMILES (Isomeric): CC1=C(C2=C(C=C[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C
• InChI: InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h17,19-22,30H,9-16,18H2,1-8H3/t21-,22-,29-/m1/s1
• InChI Key: JDRGHECKJUSWSU-IEOSBIPESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.365430770 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 8.92
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6410	64.10%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5550	55.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7892	78.92%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8602	86.02%
P-glycoprotein inhibitior	-	0.6706	67.06%
P-glycoprotein substrate	-	0.5631	56.31%
CYP3A4 substrate	+	0.5702	57.02%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	+	0.3827	38.27%
CYP3A4 inhibition	-	0.7848	78.48%
CYP2C9 inhibition	-	0.9245	92.45%
CYP2C19 inhibition	-	0.8173	81.73%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	-	0.6897	68.97%
CYP2C8 inhibition	-	0.6702	67.02%
CYP inhibitory promiscuity	-	0.6907	69.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7394	73.94%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.7478	74.78%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7814	78.14%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.5955	59.55%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9108	91.08%
Acute Oral Toxicity (c)	III	0.7153	71.53%
Estrogen receptor binding	+	0.7947	79.47%
Androgen receptor binding	+	0.5448	54.48%
Thyroid receptor binding	+	0.7198	71.98%
Glucocorticoid receptor binding	+	0.6754	67.54%
Aromatase binding	+	0.7269	72.69%
PPAR gamma	+	0.6912	69.12%
Honey bee toxicity	-	0.9575	95.75%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9839	98.39%

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	97.72%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.60%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.92%	94.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.93%	83.57%
CHEMBL1907	P15144	Aminopeptidase N	87.35%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.26%	93.56%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	86.56%	89.63%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.20%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.91%	96.09%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.22%	95.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.50%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%

Plants that contains it

• Stemona curtisii

Cross-Links

• PubChem: 10574579
• LOTUS: LTS0112962
• wikiData: Q105125689