2,6,10-Trimethyl-2,6,9,11-dodecatetraene

Details

• Internal ID: 583f354b-d596-4c3f-a352-70aae7e0e617
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,7,11-trimethyldodeca-1,3,6,10-tetraene
• SMILES (Canonical): CC(=CCCC(=CCC=C(C)C=C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCC=C(C)C=C)C)C
• InChI: InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3
• InChI Key: CXENHBSYCFFKJS-UHFFFAOYSA-N
• Popularity: 151 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.20
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 3,7,11-trimethyldodeca-1,3,6,10-tetraene
• 2,6,10-Trimethyl-2,6,9,11-dodecatetraene
• DTXSID1047235
• FT-0604961
• FT-0606534
• 2,6,10-trimethyl 2,6,9,11-dodecatetraene
• Q27119779
• 125037-13-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.9292	92.92%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Nucleus	0.6326	63.26%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7881	78.81%
P-glycoprotein inhibitior	-	0.9689	96.89%
P-glycoprotein substrate	-	0.9580	95.80%
CYP3A4 substrate	-	0.6281	62.81%
CYP2C9 substrate	-	0.8209	82.09%
CYP2D6 substrate	-	0.7550	75.50%
CYP3A4 inhibition	-	0.9627	96.27%
CYP2C9 inhibition	-	0.8903	89.03%
CYP2C19 inhibition	-	0.8891	88.91%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.7161	71.61%
CYP2C8 inhibition	-	0.9661	96.61%
CYP inhibitory promiscuity	-	0.7252	72.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Warning	0.4862	48.62%
Eye corrosion	+	0.7167	71.67%
Eye irritation	+	0.9582	95.82%
Skin irritation	+	0.8426	84.26%
Skin corrosion	-	0.9833	98.33%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4242	42.42%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5552	55.52%
skin sensitisation	+	0.9235	92.35%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5797	57.97%
Acute Oral Toxicity (c)	III	0.9077	90.77%
Estrogen receptor binding	-	0.8763	87.63%
Androgen receptor binding	-	0.8494	84.94%
Thyroid receptor binding	-	0.7943	79.43%
Glucocorticoid receptor binding	+	0.5645	56.45%
Aromatase binding	-	0.6435	64.35%
PPAR gamma	+	0.7506	75.06%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.83%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.88%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.41%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.37%	93.10%

Plants that contains it

• Aldama helianthoides
• Austroeupatorium chaparense
• Buphthalmum salicifolium
• Croton jacobinensis
• Dumortiera hirsuta
• Felicia filifolia
• Haplocarpha scaposa
• Helianthus tuberosus
• Jungia stuebelii
• Ligularia fischeri
• Ligularia thyrsoidea
• Piper aduncum
• Reynoutria sachalinensis
• Rugelia nudicaulis
• Senecio inaequidens
• Senecio subrubriflorus
• Vismia cayennensis

Cross-Links

• PubChem: 442368
• NPASS: NPC5172
• LOTUS: LTS0276082
• wikiData: Q27119779