(3-Hydroxy-3,7,11,15-tetramethylhexadecyl) benzoate

Details

• Internal ID: 240c1938-8648-4761-b588-0dbe09cfc8fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3-hydroxy-3,7,11,15-tetramethylhexadecyl) benzoate
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(C)(CCOC(=O)C1=CC=CC=C1)O
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC(C)(CCOC(=O)C1=CC=CC=C1)O
• InChI: InChI=1S/C27H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-19-27(5,29)20-21-30-26(28)25-17-7-6-8-18-25/h6-8,17-18,22-24,29H,9-16,19-21H2,1-5H3
• InChI Key: GAMTYFUXKUANAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₃
• Molecular Weight: 418.70 g/mol
• Exact Mass: 418.34469533 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 7.42
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	-	0.6176	61.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9044	90.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8232	82.32%
P-glycoprotein inhibitior	-	0.5199	51.99%
P-glycoprotein substrate	-	0.6843	68.43%
CYP3A4 substrate	-	0.5070	50.70%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8318	83.18%
CYP3A4 inhibition	-	0.8397	83.97%
CYP2C9 inhibition	+	0.6432	64.32%
CYP2C19 inhibition	-	0.7226	72.26%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.7033	70.33%
CYP2C8 inhibition	-	0.6414	64.14%
CYP inhibitory promiscuity	-	0.8836	88.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5463	54.63%
Eye corrosion	-	0.9659	96.59%
Eye irritation	-	0.9163	91.63%
Skin irritation	-	0.8114	81.14%
Skin corrosion	-	0.9897	98.97%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8451	84.51%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.5729	57.29%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5157	51.57%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.8732	87.32%
Acute Oral Toxicity (c)	III	0.5560	55.60%
Estrogen receptor binding	+	0.7081	70.81%
Androgen receptor binding	+	0.5754	57.54%
Thyroid receptor binding	+	0.6213	62.13%
Glucocorticoid receptor binding	+	0.5517	55.17%
Aromatase binding	-	0.5255	52.55%
PPAR gamma	-	0.5367	53.67%
Honey bee toxicity	-	0.9729	97.29%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9781	97.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.68%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.36%	94.73%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.22%	85.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.32%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.85%	93.56%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	85.64%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.45%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.55%	95.56%
CHEMBL5028	O14672	ADAM10	83.59%	97.50%
CHEMBL3761	Q9HCG7	Beta-glucosidase	81.70%	99.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.30%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.03%	96.00%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 163024097
• LOTUS: LTS0251277
• wikiData: Q105005482