2,6,11,15-Tetramethylhexadeca-2,6,8,10,14-pentaene

Details

• Internal ID: 43601980-bfbd-47d1-9719-7380c6f3a2f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 2,6,11,15-tetramethylhexadeca-2,6,8,10,14-pentaene
• SMILES (Canonical): CC(=CCCC(=CC=CC=C(C)CCC=C(C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CC=CC=C(C)CCC=C(C)C)C)C
• InChI: InChI=1S/C20H32/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h7-8,11-14H,9-10,15-16H2,1-6H3
• InChI Key: ZUXCVSSOFQSXFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.93
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.9485	94.85%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Nucleus	0.8412	84.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8563	85.63%
P-glycoprotein inhibitior	-	0.7336	73.36%
P-glycoprotein substrate	-	0.9704	97.04%
CYP3A4 substrate	-	0.6649	66.49%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.7603	76.03%
CYP3A4 inhibition	-	0.9778	97.78%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.9233	92.33%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.7903	79.03%
CYP2C8 inhibition	-	0.9821	98.21%
CYP inhibitory promiscuity	-	0.7109	71.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Warning	0.4845	48.45%
Eye corrosion	+	0.6931	69.31%
Eye irritation	+	0.7675	76.75%
Skin irritation	+	0.9149	91.49%
Skin corrosion	-	0.8551	85.51%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8327	83.27%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.9497	94.97%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6423	64.23%
Acute Oral Toxicity (c)	III	0.8808	88.08%
Estrogen receptor binding	+	0.6253	62.53%
Androgen receptor binding	-	0.7510	75.10%
Thyroid receptor binding	+	0.7153	71.53%
Glucocorticoid receptor binding	-	0.4876	48.76%
Aromatase binding	+	0.5910	59.10%
PPAR gamma	+	0.7529	75.29%
Honey bee toxicity	-	0.9109	91.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9451	94.51%

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	87.96%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	82.23%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.60%	94.73%

Plants that contains it

• Citrus maxima

Cross-Links

• PubChem: 549768
• NPASS: NPC226869