(9S,11R)-9,11,14-trimethyl-1-(3-methylhexadec-2-enoxy)pentadecane

Details

Top
Internal ID 74b0320b-a7eb-4194-a85c-538b762c6ada
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
IUPAC Name (9S,11R)-9,11,14-trimethyl-1-(3-methylhexadec-2-enoxy)pentadecane
SMILES (Canonical) CCCCCCCCCCCCCC(=CCOCCCCCCCCC(C)CC(C)CCC(C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCC(=CCOCCCCCCCC[C@H](C)C[C@H](C)CCC(C)C)C
InChI InChI=1S/C35H70O/c1-7-8-9-10-11-12-13-14-15-18-21-24-33(4)28-30-36-29-23-20-17-16-19-22-25-34(5)31-35(6)27-26-32(2)3/h28,32,34-35H,7-27,29-31H2,1-6H3/t34-,35+/m0/s1
InChI Key JDRBSYXWWIUQCB-OIDHKYIRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H70O
Molecular Weight 506.90 g/mol
Exact Mass 506.54266685 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 15.90
Atomic LogP (AlogP) 12.48
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 28

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (9S,11R)-9,11,14-trimethyl-1-(3-methylhexadec-2-enoxy)pentadecane

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.6718 67.18%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.5075 50.75%
OATP2B1 inhibitior - 0.8552 85.52%
OATP1B1 inhibitior + 0.8922 89.22%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8984 89.84%
P-glycoprotein inhibitior + 0.5740 57.40%
P-glycoprotein substrate - 0.6050 60.50%
CYP3A4 substrate + 0.5692 56.92%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.7277 72.77%
CYP3A4 inhibition - 0.9543 95.43%
CYP2C9 inhibition - 0.9351 93.51%
CYP2C19 inhibition - 0.8798 87.98%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.7854 78.54%
CYP2C8 inhibition - 0.6593 65.93%
CYP inhibitory promiscuity - 0.8173 81.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5275 52.75%
Eye corrosion + 0.5751 57.51%
Eye irritation - 0.6591 65.91%
Skin irritation - 0.6421 64.21%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis - 0.8981 89.81%
Human Ether-a-go-go-Related Gene inhibition + 0.6582 65.82%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5209 52.09%
skin sensitisation + 0.7667 76.67%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.9556 95.56%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.8873 88.73%
Estrogen receptor binding + 0.6366 63.66%
Androgen receptor binding - 0.6073 60.73%
Thyroid receptor binding - 0.5848 58.48%
Glucocorticoid receptor binding - 0.5833 58.33%
Aromatase binding - 0.6069 60.69%
PPAR gamma + 0.6479 64.79%
Honey bee toxicity - 0.9511 95.11%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6393 63.93%
Fish aquatic toxicity + 0.9449 94.49%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL240 Q12809 HERG 97.59% 89.76%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.83% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.26% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.81% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.98% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.52% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.17% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.29% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 90.82% 93.31%
CHEMBL242 Q92731 Estrogen receptor beta 90.69% 98.35%
CHEMBL2885 P07451 Carbonic anhydrase III 89.67% 87.45%
CHEMBL230 P35354 Cyclooxygenase-2 89.13% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.65% 97.25%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.44% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.37% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.71% 91.49%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.35% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.16% 94.73%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.29% 91.81%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.24% 90.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.07% 85.94%
CHEMBL2996 Q05655 Protein kinase C delta 82.85% 97.79%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.76% 92.12%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.56% 96.47%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.69% 95.34%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Himalaiella deltoidea

Cross-Links

Top
PubChem 162911291
LOTUS LTS0185317
wikiData Q105125686