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[1,5,5-Trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] tetradecanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5969e7d6-18b4-4df0-8787-3d828128fbef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] tetradecanoate
SMILES (Canonical) CCCCCCCCCCCCCC(=O)OC1CC(C2(C(C1)(O2)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)OC(=O)CCCCCCCCCCCCC)(C)C)C)C)(C)C
SMILES (Isomeric) CCCCCCCCCCCCCC(=O)OC1CC(C2(C(C1)(O2)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)OC(=O)CCCCCCCCCCCCC)(C)C)C)C)(C)C
InChI InChI=1S/C68H108O6/c1-13-15-17-19-21-23-25-27-29-31-33-45-61(69)71-59-51-63(7,8)67(65(11,53-59)73-67)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-68-64(9,10)52-60(54-66(68,12)74-68)72-62(70)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-50,59-60H,13-34,45-46,51-54H2,1-12H3
InChI Key NCFDJDBFEOAGAU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H108O6
Molecular Weight 1021.60 g/mol
Exact Mass 1020.81459116 g/mol
Topological Polar Surface Area (TPSA) 77.70 Ų
XlogP 23.40
Atomic LogP (AlogP) 19.47
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,5,5-Trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] tetradecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7144 71.44%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.7654 76.54%
P-glycoprotein substrate - 0.6145 61.45%
CYP3A4 substrate + 0.6539 65.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.7074 70.74%
CYP2C9 inhibition - 0.7537 75.37%
CYP2C19 inhibition - 0.7211 72.11%
CYP2D6 inhibition - 0.9381 93.81%
CYP1A2 inhibition - 0.8019 80.19%
CYP2C8 inhibition - 0.6131 61.31%
CYP inhibitory promiscuity - 0.8339 83.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8643 86.43%
Carcinogenicity (trinary) Non-required 0.6284 62.84%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.6114 61.14%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8385 83.85%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5427 54.27%
skin sensitisation - 0.6928 69.28%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6614 66.14%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5856 58.56%
Acute Oral Toxicity (c) III 0.6523 65.23%
Estrogen receptor binding + 0.8058 80.58%
Androgen receptor binding + 0.7169 71.69%
Thyroid receptor binding + 0.6350 63.50%
Glucocorticoid receptor binding + 0.7299 72.99%
Aromatase binding + 0.5561 55.61%
PPAR gamma + 0.7447 74.47%
Honey bee toxicity - 0.8465 84.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7563 75.63%
Fish aquatic toxicity + 0.9973 99.73%

Targets

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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
CHEMBL230 P35354 Cyclooxygenase-2 99.03% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 97.66% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.96% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.59% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 95.12% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 91.62% 92.50%
CHEMBL2581 P07339 Cathepsin D 90.90% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.61% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.41% 95.50%
CHEMBL3045 P05771 Protein kinase C beta 85.94% 97.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.87% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.60% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 84.41% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.11% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.98% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.03% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.98% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.95% 89.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.68% 85.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.50% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.03% 91.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.98% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.34% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.18% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.80% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.19% 95.89%

Plants that contains it

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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.
Solanum tuberosum

Cross-Links

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PubChem 162942164
LOTUS LTS0032577
wikiData Q105177161