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19'-Hexanoyloxyfucoxanthin

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 ba30d371-b413-4946-8bb1-945326f99a00
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27?,39-,40-,46+,47+,48-/m0/s1
InChI Key AJKIHQWOELANGE-QICHPRPMSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C48H68O8
Molecular Weight 773.00 g/mol
Exact Mass 772.49141912 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 9.30
Atomic LogP (AlogP) 9.80
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 17

Synonyms

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60147-85-5
19'-Hexanoylfucoxanthin
SCHEMBL20641578
LMPR01070056

2D Structure

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2D Structure of 19'-Hexanoyloxyfucoxanthin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9725 97.25%
Caco-2 - 0.8443 84.43%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7769 77.69%
OATP2B1 inhibitior - 0.5765 57.65%
OATP1B1 inhibitior + 0.7937 79.37%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7542 75.42%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.7930 79.30%
P-glycoprotein substrate + 0.6954 69.54%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8933 89.33%
CYP3A4 inhibition - 0.5274 52.74%
CYP2C9 inhibition - 0.6536 65.36%
CYP2C19 inhibition - 0.7805 78.05%
CYP2D6 inhibition - 0.9143 91.43%
CYP1A2 inhibition - 0.7873 78.73%
CYP2C8 inhibition + 0.7260 72.60%
CYP inhibitory promiscuity - 0.8624 86.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6447 64.47%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.5742 57.42%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7469 74.69%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.7911 79.11%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8170 81.70%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6096 60.96%
Acute Oral Toxicity (c) III 0.5511 55.11%
Estrogen receptor binding + 0.8475 84.75%
Androgen receptor binding + 0.7469 74.69%
Thyroid receptor binding + 0.6718 67.18%
Glucocorticoid receptor binding + 0.7762 77.62%
Aromatase binding + 0.5864 58.64%
PPAR gamma + 0.7274 72.74%
Honey bee toxicity - 0.7304 73.04%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5965 59.65%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.23% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 96.60% 89.63%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.79% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.61% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.09% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 90.90% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.37% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.68% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.93% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.37% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.21% 92.50%
CHEMBL255 P29275 Adenosine A2b receptor 84.10% 98.59%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.51% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.47% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 83.21% 98.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.04% 97.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.65% 85.94%
CHEMBL340 P08684 Cytochrome P450 3A4 82.51% 91.19%
CHEMBL1870 P28702 Retinoid X receptor beta 82.48% 95.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 82.33% 91.67%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.22% 82.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.79% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.78% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.60% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.59% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.57% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.52% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.21% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 6443044
LOTUS LTS0227114
wikiData Q104913225