(2E)-2-[(3Z,7Z)-4,8-dimethyl-10-oxocyclodeca-3,7-dien-1-ylidene]propanal

Details

• Internal ID: 68260d55-0478-4685-ad04-23cb810136f1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (2E)-2-[(3Z,7Z)-4,8-dimethyl-10-oxocyclodeca-3,7-dien-1-ylidene]propanal
• SMILES (Canonical): CC1=CCC(=C(C)C=O)C(=O)CC(=CCC1)C
• SMILES (Isomeric): C/C/1=C/C/C(=C(/C)\C=O)/C(=O)C/C(=C\CC1)/C
• InChI: InChI=1S/C15H20O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,10H,4-5,8-9H2,1-3H3/b11-7-,12-6-,14-13+
• InChI Key: QYFIJPMUVNMVMC-UQIMPMPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9166	91.66%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6546	65.46%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9487	94.87%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5641	56.41%
P-glycoprotein inhibitior	-	0.9349	93.49%
P-glycoprotein substrate	-	0.9369	93.69%
CYP3A4 substrate	-	0.5246	52.46%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8544	85.44%
CYP3A4 inhibition	-	0.8324	83.24%
CYP2C9 inhibition	-	0.8905	89.05%
CYP2C19 inhibition	-	0.8037	80.37%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.6317	63.17%
CYP2C8 inhibition	-	0.9030	90.30%
CYP inhibitory promiscuity	-	0.9039	90.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5771	57.71%
Eye corrosion	-	0.8855	88.55%
Eye irritation	+	0.5743	57.43%
Skin irritation	+	0.5812	58.12%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5328	53.28%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.8116	81.16%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6608	66.08%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5887	58.87%
Acute Oral Toxicity (c)	III	0.5433	54.33%
Estrogen receptor binding	-	0.8556	85.56%
Androgen receptor binding	-	0.7643	76.43%
Thyroid receptor binding	-	0.8295	82.95%
Glucocorticoid receptor binding	-	0.6880	68.80%
Aromatase binding	-	0.6816	68.16%
PPAR gamma	-	0.5633	56.33%
Honey bee toxicity	-	0.8999	89.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9626	96.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.15%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.28%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.91%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.47%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.27%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.14%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.03%	100.00%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 102056120
• LOTUS: LTS0095743
• wikiData: Q104390928