(14-Hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-4-yl) acetate

Details

• Internal ID: 924784eb-f9ab-418f-8441-75c561b88640
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-4-yl) acetate
• SMILES (Canonical): CC(=CC(CC(=CCCC(=CCCC(C)(C=C)O)C)C)OC(=O)C)C
• SMILES (Isomeric): CC(=CC(CC(=CCCC(=CCCC(C)(C=C)O)C)C)OC(=O)C)C
• InChI: InChI=1S/C22H36O3/c1-8-22(7,24)14-10-13-18(4)11-9-12-19(5)16-21(15-17(2)3)25-20(6)23/h8,12-13,15,21,24H,1,9-11,14,16H2,2-7H3
• InChI Key: NEJSKGWZNDCYKZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.66
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.5726	57.26%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7542	75.42%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6480	64.80%
P-glycoprotein inhibitior	-	0.5767	57.67%
P-glycoprotein substrate	-	0.8451	84.51%
CYP3A4 substrate	+	0.6031	60.31%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.7701	77.01%
CYP2C9 inhibition	-	0.7292	72.92%
CYP2C19 inhibition	-	0.8253	82.53%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.7448	74.48%
CYP2C8 inhibition	-	0.5903	59.03%
CYP inhibitory promiscuity	-	0.9106	91.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6415	64.15%
Carcinogenicity (trinary)	Non-required	0.6312	63.12%
Eye corrosion	-	0.8142	81.42%
Eye irritation	-	0.7490	74.90%
Skin irritation	+	0.6849	68.49%
Skin corrosion	-	0.9802	98.02%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3870	38.70%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6218	62.18%
skin sensitisation	+	0.7553	75.53%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7806	78.06%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6651	66.51%
Acute Oral Toxicity (c)	III	0.7335	73.35%
Estrogen receptor binding	-	0.5207	52.07%
Androgen receptor binding	-	0.6313	63.13%
Thyroid receptor binding	+	0.6422	64.22%
Glucocorticoid receptor binding	+	0.6261	62.61%
Aromatase binding	-	0.5362	53.62%
PPAR gamma	+	0.7346	73.46%
Honey bee toxicity	-	0.6324	63.24%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9823	98.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.90%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.29%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.31%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.73%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.64%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.32%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.42%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.01%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.70%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.16%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.04%	100.00%

Plants that contains it

• Geigeria burkei
• Linzia glabra

Cross-Links

• PubChem: 162911070
• LOTUS: LTS0056046
• wikiData: Q105177983