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Zeaxanthin laurate myristate

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 10d7fc2d-6595-4438-a9d3-2aca206e4330
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-dodecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] tetradecanoate
SMILES (Canonical) CCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCC)C)C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCC)C)/C)/C)C
InChI InChI=1S/C66H104O4/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(68)70-60-50-58(8)62(66(11,12)52-60)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61-57(7)49-59(51-65(61,9)10)69-63(67)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43-44,49-52H2,1-12H3/b34-33+,39-35+,40-36+,47-45+,48-46+,53-37+,54-38+,55-41+,56-42+/t59-,60-/m1/s1
InChI Key XGHKVVMOZVTXMD-PUOCLZMASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C66H104O4
Molecular Weight 961.50 g/mol
Exact Mass 960.79346179 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 23.50
Atomic LogP (AlogP) 20.27
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 34

Synonyms

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Zeaxanthin-laurate-myristate

2D Structure

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2D Structure of Zeaxanthin laurate myristate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 - 0.8402 84.02%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.7957 79.57%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.7825 78.25%
P-glycoprotein substrate - 0.5454 54.54%
CYP3A4 substrate + 0.6606 66.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8852 88.52%
CYP3A4 inhibition - 0.6440 64.40%
CYP2C9 inhibition - 0.8112 81.12%
CYP2C19 inhibition - 0.6471 64.71%
CYP2D6 inhibition - 0.9084 90.84%
CYP1A2 inhibition - 0.9501 95.01%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6900 69.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8166 81.66%
Carcinogenicity (trinary) Non-required 0.6129 61.29%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.6486 64.86%
Skin corrosion - 0.9903 99.03%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8517 85.17%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.5813 58.13%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5614 56.14%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity + 0.7587 75.87%
Acute Oral Toxicity (c) III 0.7805 78.05%
Estrogen receptor binding + 0.8417 84.17%
Androgen receptor binding + 0.7893 78.93%
Thyroid receptor binding + 0.6204 62.04%
Glucocorticoid receptor binding + 0.7831 78.31%
Aromatase binding + 0.5409 54.09%
PPAR gamma + 0.7523 75.23%
Honey bee toxicity - 0.8709 87.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8163 81.63%
Fish aquatic toxicity + 1.0000 100.00%

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 98.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.75% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 94.23% 89.63%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.53% 91.71%
CHEMBL2996 Q05655 Protein kinase C delta 92.58% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.70% 96.95%
CHEMBL2581 P07339 Cathepsin D 91.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.22% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.02% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 89.60% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.46% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL1870 P28702 Retinoid X receptor beta 87.77% 95.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.03% 85.94%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.32% 92.94%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.20% 91.67%
CHEMBL5255 O00206 Toll-like receptor 4 84.93% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.46% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.24% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.05% 97.21%
CHEMBL2004 P48443 Retinoid X receptor gamma 82.51% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.42% 92.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.32% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.16% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.74% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.10% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.06% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.86% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.19% 97.25%

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.
Capsicum annuum

Cross-Links

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PubChem 101997817
NPASS NPC139033