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Thermobiszeaxanthin Z2-13-13

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 eea7ba92-bbde-4d8f-977c-6cc3776f751a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name [2,3,4-trihydroxy-5-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(11-methyldodecanoyloxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxycyclohexyl]methyl 11-methyldodecanoate
SMILES (Canonical) CC1=C(C(CC(C1)OC2CC(C(C(C2O)O)O)COC(=O)CCCCCCCCCC(C)C)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC3=C(CC(CC3(C)C)OC4C(C(C(C(O4)COC(=O)CCCCCCCCCC(C)C)O)O)O)C)C)C
SMILES (Isomeric) CC1=C(C(C[C@@H](C1)OC2CC(C(C(C2O)O)O)COC(=O)CCCCCCCCCC(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C[C@H](CC3(C)C)OC4C(C(C(C(O4)COC(=O)CCCCCCCCCC(C)C)O)O)O)C)/C)/C
InChI InChI=1S/C79H126O13/c1-54(2)33-25-21-17-15-19-23-27-41-69(80)88-52-62-49-67(72(83)74(85)71(62)82)90-63-47-60(9)65(78(11,12)50-63)45-43-58(7)39-31-37-56(5)35-29-30-36-57(6)38-32-40-59(8)44-46-66-61(10)48-64(51-79(66,13)14)91-77-76(87)75(86)73(84)68(92-77)53-89-70(81)42-28-24-20-16-18-22-26-34-55(3)4/h29-32,35-40,43-46,54-55,62-64,67-68,71-77,82-87H,15-28,33-34,41-42,47-53H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,56-35+,57-36+,58-39+,59-40+/t62?,63-,64-,67?,68?,71?,72?,73?,74?,75?,76?,77?/m1/s1
InChI Key XKGARDDRAURUEV-RUTLOKHXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C79H126O13
Molecular Weight 1283.80 g/mol
Exact Mass 1282.91984407 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 19.20
Atomic LogP (AlogP) 16.29
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 38

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thermobiszeaxanthin Z2-13-13

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5542 55.42%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.9206 92.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior + 0.7956 79.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5224 52.24%
BSEP inhibitior + 0.9952 99.52%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate + 0.6537 65.37%
CYP3A4 substrate + 0.7357 73.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8968 89.68%
CYP3A4 inhibition - 0.9369 93.69%
CYP2C9 inhibition - 0.7901 79.01%
CYP2C19 inhibition - 0.8281 82.81%
CYP2D6 inhibition - 0.9358 93.58%
CYP1A2 inhibition - 0.8556 85.56%
CYP2C8 inhibition + 0.6331 63.31%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6894 68.94%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7016 70.16%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7972 79.72%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6162 61.62%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7309 73.09%
Acute Oral Toxicity (c) III 0.6226 62.26%
Estrogen receptor binding + 0.7826 78.26%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.6468 64.68%
Glucocorticoid receptor binding + 0.7788 77.88%
Aromatase binding + 0.5907 59.07%
PPAR gamma + 0.8110 81.10%
Honey bee toxicity - 0.7096 70.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9834 98.34%

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 99.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.30% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.44% 96.47%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.38% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 95.42% 94.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.07% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.31% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.32% 97.21%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.88% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 92.51% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.64% 96.00%
CHEMBL325 Q13547 Histone deacetylase 1 90.00% 95.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.46% 93.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.22% 91.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.16% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.86% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.30% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 87.78% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.77% 95.50%
CHEMBL1829 O15379 Histone deacetylase 3 86.99% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 86.79% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.66% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.32% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.01% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.69% 85.94%
CHEMBL221 P23219 Cyclooxygenase-1 85.64% 90.17%
CHEMBL220 P22303 Acetylcholinesterase 85.24% 94.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.16% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.02% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.44% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.56% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.56% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.56% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.48% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.46% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 81.67% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.43% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.39% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.54% 88.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.42% 96.90%
CHEMBL3524 P56524 Histone deacetylase 4 80.28% 92.97%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.28% 92.50%
CHEMBL1870 P28702 Retinoid X receptor beta 80.23% 95.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139587113
LOTUS LTS0012031
wikiData Q77521656