1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene

Details

• Internal ID: bb860373-94f3-484f-8c71-ca9cb1c65d08
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (1Z,4Z,7Z)-1,5,9,9-tetramethylcycloundeca-1,4,7-triene
• SMILES (Canonical): CC1=CCC=C(CC=CC(CC1)(C)C)C
• SMILES (Isomeric): C/C/1=C/C/C=C(\C/C=C\C(CC1)(C)C)/C
• InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-8,11H,5,9-10,12H2,1-4H3/b11-6-,13-7-,14-8-
• InChI Key: FVWQAXRELOCFSV-AZDRRDCDSA-N
• Popularity: 7 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: 4.80
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene
• FVWQAXRELOCFSV-AZDRRDCDSA-N
• FVWQAXRELOCFSV-LMIAFKERSA-N
• 1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene #
• 1,1,4,8-Tetramethyl-cycloundeca-4Z,7Z,10Z-triene
• (1z,4z,7z)-1,5,9,9-tetramethyl cycloundeca-1,4,7-triene
• (4Z,7Z,10Z)-1,1,4,8-Tetramethyl-4,7,10-cycloundecatriene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.9525	95.25%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5788	57.88%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7075	70.75%
P-glycoprotein inhibitior	-	0.9781	97.81%
P-glycoprotein substrate	-	0.9493	94.93%
CYP3A4 substrate	-	0.5389	53.89%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.9106	91.06%
CYP2C9 inhibition	-	0.7994	79.94%
CYP2C19 inhibition	-	0.7952	79.52%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.8014	80.14%
CYP2C8 inhibition	-	0.9055	90.55%
CYP inhibitory promiscuity	-	0.7646	76.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Warning	0.5028	50.28%
Eye corrosion	-	0.6888	68.88%
Eye irritation	+	0.9150	91.50%
Skin irritation	+	0.6995	69.95%
Skin corrosion	-	0.9762	97.62%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6499	64.99%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7094	70.94%
skin sensitisation	+	0.9074	90.74%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5974	59.74%
Acute Oral Toxicity (c)	III	0.6889	68.89%
Estrogen receptor binding	-	0.9472	94.72%
Androgen receptor binding	-	0.8696	86.96%
Thyroid receptor binding	-	0.7927	79.27%
Glucocorticoid receptor binding	-	0.8404	84.04%
Aromatase binding	-	0.8428	84.28%
PPAR gamma	-	0.7034	70.34%
Honey bee toxicity	-	0.8976	89.76%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9940	99.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.23%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.85%	86.00%

Plants that contains it

• Citrus maxima
• Perilla frutescens

Cross-Links

• PubChem: 5368784
• NPASS: NPC32259