(7E)-8,12-dimethyl-5-(3-methylbut-2-enyl)trideca-7,11-diene-2,4-dione

Details

• Internal ID: ce199ceb-a00a-4c2a-b73b-f8c75d1e59ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (7E)-8,12-dimethyl-5-(3-methylbut-2-enyl)trideca-7,11-diene-2,4-dione
• SMILES (Canonical): CC(=CCCC(=CCC(CC=C(C)C)C(=O)CC(=O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC(CC=C(C)C)C(=O)CC(=O)C)/C)C
• InChI: InChI=1S/C20H32O2/c1-15(2)8-7-9-17(5)11-13-19(12-10-16(3)4)20(22)14-18(6)21/h8,10-11,19H,7,9,12-14H2,1-6H3/b17-11+
• InChI Key: BHIXYSIMAANYBF-GZTJUZNOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.59
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.7718	77.18%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5013	50.13%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9342	93.42%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5730	57.30%
P-glycoprotein inhibitior	-	0.7512	75.12%
P-glycoprotein substrate	-	0.8998	89.98%
CYP3A4 substrate	-	0.5717	57.17%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7977	79.77%
CYP3A4 inhibition	-	0.9127	91.27%
CYP2C9 inhibition	-	0.8250	82.50%
CYP2C19 inhibition	-	0.8068	80.68%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	-	0.5781	57.81%
CYP2C8 inhibition	-	0.9680	96.80%
CYP inhibitory promiscuity	-	0.7940	79.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6021	60.21%
Eye corrosion	+	0.5567	55.67%
Eye irritation	-	0.7039	70.39%
Skin irritation	+	0.7069	70.69%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.6564	65.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7353	73.53%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5600	56.00%
skin sensitisation	+	0.6669	66.69%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5274	52.74%
Acute Oral Toxicity (c)	III	0.6628	66.28%
Estrogen receptor binding	-	0.5077	50.77%
Androgen receptor binding	-	0.6698	66.98%
Thyroid receptor binding	-	0.6338	63.38%
Glucocorticoid receptor binding	-	0.5291	52.91%
Aromatase binding	-	0.8336	83.36%
PPAR gamma	+	0.5560	55.60%
Honey bee toxicity	-	0.8541	85.41%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9324	93.24%

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	90.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.31%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.54%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.38%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.19%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.12%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.94%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.55%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.50%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.32%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	81.15%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.11%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.64%	93.10%

Plants that contains it

• Harrisonia abyssinica

Cross-Links

• PubChem: 100956081
• LOTUS: LTS0051054
• wikiData: Q104935995