Tanacetene

Details

• Internal ID: 0af88998-2790-42fb-aeef-c92e3e26ffa2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (6E)-2,6,11-trimethyldodeca-2,6,10-triene
• SMILES (Canonical): CC(=CCCC=C(C)CCC=C(C)C)C
• SMILES (Isomeric): CC(=CCC/C=C(\C)/CCC=C(C)C)C
• InChI: InChI=1S/C15H26/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h9-11H,6-8,12H2,1-5H3/b15-11+
• InChI Key: SATOEJVASOISEY-RVDMUPIBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆
• Molecular Weight: 206.37 g/mol
• Exact Mass: 206.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.43
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• (6E)-2,6,11-trimethyldodeca-2,6,10-triene
• (E)-2,6,11-Trimethyl-2,6,10-dodecatriene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.9258	92.58%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Nucleus	0.6684	66.84%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5775	57.75%
P-glycoprotein inhibitior	-	0.9647	96.47%
P-glycoprotein substrate	-	0.9803	98.03%
CYP3A4 substrate	-	0.6864	68.64%
CYP2C9 substrate	-	0.8315	83.15%
CYP2D6 substrate	-	0.7358	73.58%
CYP3A4 inhibition	-	0.9716	97.16%
CYP2C9 inhibition	-	0.9099	90.99%
CYP2C19 inhibition	-	0.9168	91.68%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.7354	73.54%
CYP2C8 inhibition	-	0.9863	98.63%
CYP inhibitory promiscuity	-	0.6923	69.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Warning	0.4712	47.12%
Eye corrosion	+	0.7181	71.81%
Eye irritation	+	0.9115	91.15%
Skin irritation	+	0.8835	88.35%
Skin corrosion	-	0.9656	96.56%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3712	37.12%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.9505	95.05%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6624	66.24%
Acute Oral Toxicity (c)	III	0.8971	89.71%
Estrogen receptor binding	-	0.8733	87.33%
Androgen receptor binding	-	0.9008	90.08%
Thyroid receptor binding	-	0.7657	76.57%
Glucocorticoid receptor binding	-	0.7989	79.89%
Aromatase binding	-	0.8464	84.64%
PPAR gamma	-	0.5436	54.36%
Honey bee toxicity	-	0.8442	84.42%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	95.43%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.29%	91.11%

Plants that contains it

• Aframomum sulcatum
• Austrobaileya scandens
• Beilschmiedia tsangii
• Bosistoa floydii
• Etlingera philippinensis
• Euphorbia esula subsp. tommasiniana
• Hedysarum sachalinense
• Micromelum integerrimum
• Papaver glaucum
• Psephellus dealbatus
• Quercus laurifolia
• Salvia divaricata
• Schlumbergera truncata
• Senna artemisioides
• Veronica intercedens

Cross-Links

• PubChem: 5321610
• NPASS: NPC202463
• LOTUS: LTS0020130
• wikiData: Q105249144