Methyl 3-ethoxy-3-[2-hydroxy-4-oxo-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclopentyl]propanoate

Details

• Internal ID: 350baa3e-e7a9-4ee4-8317-17057265e75a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl 3-ethoxy-3-[2-hydroxy-4-oxo-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclopentyl]propanoate
• SMILES (Canonical): CCOC(CC(=O)OC)C1(CC(=O)CC1O)CC=C(C)CCC=C(C)CCC=C(C)C
• SMILES (Isomeric): CCOC(CC(=O)OC)C1(CC(=O)CC1O)CC=C(C)CCC=C(C)CCC=C(C)C
• InChI: InChI=1S/C26H42O5/c1-7-31-24(17-25(29)30-6)26(18-22(27)16-23(26)28)15-14-21(5)13-9-12-20(4)11-8-10-19(2)3/h10,12,14,23-24,28H,7-9,11,13,15-18H2,1-6H3
• InChI Key: ITVCHIDREWUTCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₅
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.30322444 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 13

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	+	0.6153	61.53%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8568	85.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5614	56.14%
BSEP inhibitior	+	0.9215	92.15%
P-glycoprotein inhibitior	+	0.7969	79.69%
P-glycoprotein substrate	-	0.6171	61.71%
CYP3A4 substrate	+	0.6157	61.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.8369	83.69%
CYP2C9 inhibition	-	0.6775	67.75%
CYP2C19 inhibition	-	0.8384	83.84%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.8380	83.80%
CYP2C8 inhibition	-	0.7994	79.94%
CYP inhibitory promiscuity	-	0.9131	91.31%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6430	64.30%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9257	92.57%
Skin irritation	-	0.5917	59.17%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7990	79.90%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.8336	83.36%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7751	77.51%
Acute Oral Toxicity (c)	II	0.4571	45.71%
Estrogen receptor binding	+	0.6784	67.84%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5893	58.93%
Glucocorticoid receptor binding	+	0.7013	70.13%
Aromatase binding	+	0.5418	54.18%
PPAR gamma	+	0.6290	62.90%
Honey bee toxicity	-	0.6978	69.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9855	98.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.97%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.48%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.56%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.07%	85.30%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.48%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	90.89%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	89.84%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.95%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.73%	97.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.65%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.30%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.27%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.98%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.86%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.55%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.55%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	81.03%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.95%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.78%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.52%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.10%	91.07%

Plants that contains it

• Otoba parvifolia

Cross-Links

• PubChem: 162934378
• LOTUS: LTS0237291
• wikiData: Q105120316