[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] heptanoate

Details

• Internal ID: 50c0d189-2172-42e8-a4ea-38b9ae96bfd2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] heptanoate
• SMILES (Canonical): CCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
• SMILES (Isomeric): CCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C27H52O2/c1-7-8-9-10-20-27(28)29-22-21-26(6)19-13-18-25(5)17-12-16-24(4)15-11-14-23(2)3/h21,23-25H,7-20,22H2,1-6H3/b26-21+/t24-,25-/m1/s1
• InChI Key: VWHXJDUTSLNOGD-LDKDYMQTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₂O₂
• Molecular Weight: 408.70 g/mol
• Exact Mass: 408.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 11.20
• Atomic LogP (AlogP): 8.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.5756	57.56%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5488	54.88%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8722	87.22%
P-glycoprotein inhibitior	-	0.5093	50.93%
P-glycoprotein substrate	-	0.7110	71.10%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9267	92.67%
CYP2C9 inhibition	-	0.9105	91.05%
CYP2C19 inhibition	-	0.8736	87.36%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.6823	68.23%
CYP2C8 inhibition	-	0.8510	85.10%
CYP inhibitory promiscuity	-	0.6530	65.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5336	53.36%
Eye corrosion	+	0.7056	70.56%
Eye irritation	+	0.5725	57.25%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.9044	90.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.4443	44.43%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5143	51.43%
skin sensitisation	-	0.6074	60.74%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.6817	68.17%
Acute Oral Toxicity (c)	IV	0.4928	49.28%
Estrogen receptor binding	-	0.7085	70.85%
Androgen receptor binding	-	0.8033	80.33%
Thyroid receptor binding	-	0.5612	56.12%
Glucocorticoid receptor binding	-	0.5820	58.20%
Aromatase binding	-	0.6462	64.62%
PPAR gamma	-	0.6447	64.47%
Honey bee toxicity	-	0.9518	95.18%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6918	69.18%
Fish aquatic toxicity	+	0.9876	98.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.83%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.29%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	95.68%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.26%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.79%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.24%	85.94%
CHEMBL299	P17252	Protein kinase C alpha	90.71%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.68%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.79%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	87.78%	93.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.29%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.21%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.77%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	84.93%	87.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.44%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.35%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.06%	90.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.35%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	83.18%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.48%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.23%	82.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.72%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	81.63%	97.79%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.38%	94.33%

Plants that contains it

• Achillea nana
• Aconitum napellus
• Astragalus bisulcatus
• Baccharoides lasiopus
• Bidens pilosa
• Boenninghausenia albiflora
• Bothriocline ripensis
• Brachyglottis bidwillii
• Calea lantanoides
• Chromolaena odorata
• Cibotium barometz
• Coronilla cretica
• Drosera indica
• Drummondita hassellii
• Ephedra distachya
• Flindersia xanthoxyla
• Galium mollugo
• Gardenia imperialis
• Gomesa radicans
• Grindelia scorzonerifolia
• Lepidium graminifolium
• Lonchocarpus atropurpureus
• Pinus flexilis
• Psilotum nudum
• Rydingia limbata
• Senegalia mellifera
• Typha latifolia
• Uncaria sterrophylla
• Vicia amoena

Cross-Links

• PubChem: 101918983
• NPASS: NPC260734
• LOTUS: LTS0268641
• wikiData: Q105298098