(E)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]but-2-enedial

Details

• Internal ID: c49b254a-1724-4c05-be29-78f80c6a2703
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (E)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]but-2-enedial
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CC=O)C=O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC/C(=C\C=O)/C=O)/C)/C)C
• InChI: InChI=1S/C20H30O2/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20(16-22)14-15-21/h8,10,12,14-16H,5-7,9,11,13H2,1-4H3/b18-10+,19-12+,20-14+
• InChI Key: HZGINAUBYAMOBF-AVNCOZOESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• RefChem:931457
• (E)-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)but-2-enedioic acid
• CHEBI:199743
• (E)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]but-2-enedial

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7907	79.07%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Nucleus	0.3985	39.85%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8383	83.83%
P-glycoprotein inhibitior	-	0.6009	60.09%
P-glycoprotein substrate	-	0.9418	94.18%
CYP3A4 substrate	-	0.5672	56.72%
CYP2C9 substrate	+	0.5960	59.60%
CYP2D6 substrate	-	0.8615	86.15%
CYP3A4 inhibition	-	0.9638	96.38%
CYP2C9 inhibition	-	0.8308	83.08%
CYP2C19 inhibition	-	0.8716	87.16%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	-	0.6670	66.70%
CYP2C8 inhibition	-	0.9604	96.04%
CYP inhibitory promiscuity	-	0.7950	79.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.6250	62.50%
Eye corrosion	+	0.7271	72.71%
Eye irritation	-	0.5183	51.83%
Skin irritation	+	0.8239	82.39%
Skin corrosion	-	0.9038	90.38%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6567	65.67%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.8748	87.48%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9459	94.59%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7368	73.68%
Acute Oral Toxicity (c)	III	0.7750	77.50%
Estrogen receptor binding	-	0.6053	60.53%
Androgen receptor binding	-	0.8101	81.01%
Thyroid receptor binding	+	0.6057	60.57%
Glucocorticoid receptor binding	-	0.5476	54.76%
Aromatase binding	-	0.5248	52.48%
PPAR gamma	+	0.8660	86.60%
Honey bee toxicity	-	0.9039	90.39%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9869	98.69%

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	94.15%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	86.77%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.17%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778091
• LOTUS: LTS0196246
• wikiData: Q75067661