(1E,5E)-1,4,4-trimethyl-8-methylenecyclodeca-1,5-diene

Details

• Internal ID: b5761f50-fe17-4509-b759-35d042d2670a
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (1E,5E)-1,4,4-trimethyl-8-methylidenecyclodeca-1,5-diene
• SMILES (Canonical): CC1=CCC(C=CCC(=C)CC1)(C)C
• SMILES (Isomeric): C/C/1=C\CC(/C=C/CC(=C)CC1)(C)C
• InChI: InChI=1S/C14H22/c1-12-6-5-10-14(3,4)11-9-13(2)8-7-12/h5,9-10H,1,6-8,11H2,2-4H3/b10-5+,13-9+
• InChI Key: NFHLNYDFUOUFPZ-UIJSIPAGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂
• Molecular Weight: 190.32 g/mol
• Exact Mass: 190.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.9434	94.34%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6135	61.35%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8508	85.08%
P-glycoprotein inhibitior	-	0.9678	96.78%
P-glycoprotein substrate	-	0.9093	90.93%
CYP3A4 substrate	-	0.5169	51.69%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.8953	89.53%
CYP2C9 inhibition	-	0.7430	74.30%
CYP2C19 inhibition	-	0.7356	73.56%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.7590	75.90%
CYP2C8 inhibition	-	0.8619	86.19%
CYP inhibitory promiscuity	-	0.7893	78.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Warning	0.5069	50.69%
Eye corrosion	-	0.6668	66.68%
Eye irritation	+	0.9267	92.67%
Skin irritation	+	0.6623	66.23%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7297	72.97%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	+	0.8828	88.28%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6533	65.33%
Acute Oral Toxicity (c)	III	0.7989	79.89%
Estrogen receptor binding	-	0.9416	94.16%
Androgen receptor binding	-	0.8923	89.23%
Thyroid receptor binding	-	0.7847	78.47%
Glucocorticoid receptor binding	-	0.8728	87.28%
Aromatase binding	-	0.7923	79.23%
PPAR gamma	-	0.8347	83.47%
Honey bee toxicity	-	0.9087	90.87%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.76%	96.43%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.46%	85.30%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.89%	86.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.87%	97.79%

Plants that contains it

• Humulus scandens

Cross-Links

• PubChem: 25229928
• NPASS: NPC289247