(14-Hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl) acetate

Details

• Internal ID: 9b139784-5e45-44fb-9b6c-ae7db126856b
• 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-8-yl) acetate
• SMILES (Canonical): CC(=CCCC(=CC(CC(=CCCC(C)(C=C)O)C)OC(=O)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CC(CC(=CCCC(C)(C=C)O)C)OC(=O)C)C)C
• InChI: InChI=1S/C22H36O3/c1-8-22(7,24)14-10-13-19(5)16-21(25-20(6)23)15-18(4)12-9-11-17(2)3/h8,11,13,15,21,24H,1,9-10,12,14,16H2,2-7H3
• InChI Key: YJKBEUJODTUMTC-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	+	0.6784	67.84%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7542	75.42%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9115	91.15%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7831	78.31%
P-glycoprotein inhibitior	-	0.5981	59.81%
P-glycoprotein substrate	-	0.8352	83.52%
CYP3A4 substrate	+	0.6056	60.56%
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	-	0.6304	63.04%
CYP inhibitory promiscuity	-	0.9106	91.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6415	64.15%
Carcinogenicity (trinary)	Non-required	0.6312	63.12%
Eye corrosion	-	0.8142	81.42%
Eye irritation	-	0.6106	61.06%
Skin irritation	+	0.6849	68.49%
Skin corrosion	-	0.9802	98.02%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4811	48.11%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5686	56.86%
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	+	0.7558	75.58%
Acute Oral Toxicity (c)	III	0.7335	73.35%
Estrogen receptor binding	-	0.6517	65.17%
Androgen receptor binding	-	0.6696	66.96%
Thyroid receptor binding	+	0.5928	59.28%
Glucocorticoid receptor binding	+	0.5576	55.76%
Aromatase binding	-	0.5287	52.87%
PPAR gamma	+	0.6544	65.44%
Honey bee toxicity	-	0.6509	65.09%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
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
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.54%	97.21%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.37%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.72%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.55%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.52%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.47%	90.93%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.19%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.42%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.04%	100.00%

Plants that contains it

• Geigeria burkei

Cross-Links

• PubChem: 162986030
• LOTUS: LTS0260480
• wikiData: Q105349318