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Salinixanthin

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 72cce4de-0fc8-4197-8445-4d0cdd5fd798
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
SMILES (Canonical) CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)C)C
SMILES (Isomeric) CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C
InChI InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54+,56-,57+,58-,59+/m1/s1
InChI Key BUNXUZXQWPTVHM-HCSLVYINSA-N
Popularity 22 references in papers

Physical and Chemical Properties

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Molecular Formula C61H92O9
Molecular Weight 969.40 g/mol
Exact Mass 968.67413451 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 15.90
Atomic LogP (AlogP) 13.21
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 29

Synonyms

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SCHEMBL1895130
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

2D Structure

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2D Structure of Salinixanthin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6533 65.33%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.9201 92.01%
OATP2B1 inhibitior - 0.7224 72.24%
OATP1B1 inhibitior + 0.8178 81.78%
OATP1B3 inhibitior + 0.7930 79.30%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.9925 99.25%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.5690 56.90%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9006 90.06%
CYP3A4 inhibition - 0.9005 90.05%
CYP2C9 inhibition - 0.7454 74.54%
CYP2C19 inhibition - 0.8270 82.70%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8213 82.13%
CYP2C8 inhibition + 0.6102 61.02%
CYP inhibitory promiscuity - 0.9173 91.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7175 71.75%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.6586 65.86%
Skin corrosion - 0.9588 95.88%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8390 83.90%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.8518 85.18%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8096 80.96%
Acute Oral Toxicity (c) III 0.6158 61.58%
Estrogen receptor binding + 0.8253 82.53%
Androgen receptor binding + 0.6639 66.39%
Thyroid receptor binding + 0.6313 63.13%
Glucocorticoid receptor binding + 0.7731 77.31%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7924 79.24%
Honey bee toxicity - 0.7334 73.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9870 98.70%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.23% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.99% 85.31%
CHEMBL2581 P07339 Cathepsin D 96.77% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.49% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.29% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.08% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.27% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.01% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.69% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 91.33% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.24% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.21% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.19% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.35% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.22% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 87.60% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.73% 82.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.71% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.66% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.54% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.43% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.57% 96.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.52% 90.08%
CHEMBL1870 P28702 Retinoid X receptor beta 85.40% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.34% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.32% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.22% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.05% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.90% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 84.68% 89.63%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.65% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.19% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.75% 96.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 83.45% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.65% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.49% 100.00%
CHEMBL5028 O14672 ADAM10 82.46% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.35% 96.90%
CHEMBL237 P41145 Kappa opioid receptor 82.34% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 82.03% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.05% 89.34%
CHEMBL2004 P48443 Retinoid X receptor gamma 80.51% 100.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 80.46% 91.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.16% 91.07%

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.
Filago congesta

Cross-Links

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PubChem 11147424
LOTUS LTS0164177
wikiData Q105289000