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Caloxanthin sulfate

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 777f622d-dee9-4cec-84d5-6fb04379fb8c
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,5R)-4,5-dihydroxy-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] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H56O6S/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(27-39(35,7)8)46-47(43,44)45)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(41)38(42)40(36,9)10/h11-24,34,37-38,41-42H,25-27H2,1-10H3,(H,43,44,45)/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1
InChI Key FXILFHWSQWCPCS-RJLXQHJHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O6S
Molecular Weight 664.90 g/mol
Exact Mass 664.37976068 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 9.35
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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Caloxanthin sulphate
((1R)-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((4R,5R)-4,5-dihydroxy-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) hydrogen sulfate
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-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] hydrogen sulfate
Caloxanthin sulfuric acid
RefChem:123046
Caloxanthin sulphuric acid
CHEBI:168287
LMPR01070148
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-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] hydrogen sulate

2D Structure

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2D Structure of Caloxanthin sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9013 90.13%
Caco-2 - 0.8376 83.76%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5764 57.64%
OATP2B1 inhibitior + 0.7157 71.57%
OATP1B1 inhibitior + 0.7753 77.53%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9972 99.72%
P-glycoprotein inhibitior + 0.7749 77.49%
P-glycoprotein substrate - 0.6249 62.49%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8254 82.54%
CYP3A4 inhibition - 0.9086 90.86%
CYP2C9 inhibition - 0.7663 76.63%
CYP2C19 inhibition - 0.6657 66.57%
CYP2D6 inhibition - 0.8812 88.12%
CYP1A2 inhibition - 0.7592 75.92%
CYP2C8 inhibition - 0.6854 68.54%
CYP inhibitory promiscuity - 0.8166 81.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.6142 61.42%
Eye corrosion - 0.9548 95.48%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.8412 84.12%
Ames mutagenesis - 0.6286 62.86%
Human Ether-a-go-go-Related Gene inhibition + 0.7525 75.25%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5015 50.15%
skin sensitisation - 0.7722 77.22%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.8058 80.58%
Acute Oral Toxicity (c) III 0.6201 62.01%
Estrogen receptor binding + 0.8161 81.61%
Androgen receptor binding + 0.6802 68.02%
Thyroid receptor binding + 0.7118 71.18%
Glucocorticoid receptor binding + 0.8124 81.24%
Aromatase binding - 0.5455 54.55%
PPAR gamma + 0.7151 71.51%
Honey bee toxicity - 0.6780 67.80%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9928 99.28%

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 95.33% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.51% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.43% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.41% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.39% 94.45%
CHEMBL1870 P28702 Retinoid X receptor beta 90.78% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.63% 94.75%
CHEMBL2004 P48443 Retinoid X receptor gamma 87.39% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.28% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.30% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.59% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.19% 89.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 84.74% 91.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.18% 100.00%

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 16061264
LOTUS LTS0094857
wikiData Q76507275