(2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl formate

Details

• Internal ID: 95788538-6000-4cf5-94d6-708034041714
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] formate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCOC=O)C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC=O)/C)/C)/C)C
• InChI: InChI=1S/C21H34O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-23-17-22/h9,11,13,15,17H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+
• InChI Key: YCTKONHGXCYDJD-YKBIRWAZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₂
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

• SCHEMBL9176140
• SCHEMBL9784594
• YCTKONHGXCYDJD-YKBIRWAZSA-N
• (2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl formate
• 2,6,10,14-Hexadecatetraen-1-ol, 3,7,11,15-tetramethyl-, formate, (E,E,E)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8134	81.34%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6095	60.95%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9268	92.68%
OATP1B3 inhibitior	+	0.8637	86.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8609	86.09%
P-glycoprotein inhibitior	-	0.5244	52.44%
P-glycoprotein substrate	-	0.9631	96.31%
CYP3A4 substrate	-	0.5549	55.49%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8255	82.55%
CYP3A4 inhibition	-	0.9647	96.47%
CYP2C9 inhibition	-	0.8935	89.35%
CYP2C19 inhibition	-	0.8874	88.74%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.7663	76.63%
CYP2C8 inhibition	-	0.9553	95.53%
CYP inhibitory promiscuity	-	0.7180	71.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	+	0.7105	71.05%
Eye irritation	-	0.5780	57.80%
Skin irritation	+	0.8399	83.99%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7854	78.54%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.5505	55.05%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7363	73.63%
Acute Oral Toxicity (c)	III	0.5909	59.09%
Estrogen receptor binding	-	0.7416	74.16%
Androgen receptor binding	-	0.7841	78.41%
Thyroid receptor binding	+	0.5972	59.72%
Glucocorticoid receptor binding	-	0.6548	65.48%
Aromatase binding	+	0.5331	53.31%
PPAR gamma	+	0.5677	56.77%
Honey bee toxicity	-	0.7844	78.44%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.69%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.07%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.30%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.13%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.27%	91.11%

Plants that contains it

• Bixa orellana

Cross-Links

• PubChem: 14413716
• LOTUS: LTS0232665
• wikiData: Q105346478