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Flexixanthin

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 dbd5ac7d-bc35-46a2-82f0-214676d63962
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILES (Canonical) CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C)C
SMILES (Isomeric) CC1=C(C(CC(C1=O)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\CC(C)(C)O)/C)/C
InChI InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,37,41,43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16-,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+
InChI Key LLKMUZAISVDKFO-YGKMADHZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H54O3
Molecular Weight 582.90 g/mol
Exact Mass 582.40729558 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 11.50
Atomic LogP (AlogP) 9.89
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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SCHEMBL624593

2D Structure

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2D Structure of Flexixanthin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.8049 80.49%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7711 77.11%
OATP2B1 inhibitior - 0.5697 56.97%
OATP1B1 inhibitior + 0.7981 79.81%
OATP1B3 inhibitior + 0.9698 96.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8015 80.15%
P-glycoprotein substrate - 0.6659 66.59%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition - 0.8215 82.15%
CYP2C9 inhibition - 0.8677 86.77%
CYP2C19 inhibition - 0.8446 84.46%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.9247 92.47%
CYP2C8 inhibition - 0.7728 77.28%
CYP inhibitory promiscuity - 0.8254 82.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7244 72.44%
Carcinogenicity (trinary) Non-required 0.5700 57.00%
Eye corrosion - 0.9660 96.60%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.5538 55.38%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8316 83.16%
Micronuclear - 0.8209 82.09%
Hepatotoxicity - 0.6453 64.53%
skin sensitisation + 0.9074 90.74%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.7251 72.51%
Acute Oral Toxicity (c) III 0.7540 75.40%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.6307 63.07%
Thyroid receptor binding + 0.7453 74.53%
Glucocorticoid receptor binding + 0.8287 82.87%
Aromatase binding - 0.5297 52.97%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.8570 85.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8294 82.94%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.27% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.53% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.33% 91.11%
CHEMBL1870 P28702 Retinoid X receptor beta 91.79% 95.00%
CHEMBL2004 P48443 Retinoid X receptor gamma 90.78% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.80% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.72% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 89.09% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 87.94% 89.63%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.29% 90.93%
CHEMBL2061 P19793 Retinoid X receptor alpha 86.44% 91.67%
CHEMBL2581 P07339 Cathepsin D 85.88% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.77% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.73% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.96% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.71% 100.00%

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 20055183
LOTUS LTS0238054
wikiData Q105153550