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Salmoxanthin

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 e4465e97-1a8a-4fcc-97f9-39bea416ab69
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILES (Canonical) CC1=CC(CC(C1(C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)O)(C)C)O
SMILES (Isomeric) CC1=C[C@H](CC([C@@]1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)O)(C)C)O
InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,38-,39+,40+/m1/s1
InChI Key SVQBXFMDOMCWNO-ANLGSCMUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O4
Molecular Weight 600.90 g/mol
Exact Mass 600.41786026 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 9.40
Atomic LogP (AlogP) 8.73
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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N763NE4BYH
Salmoxanthin/ Trollixanthin
UNII-N763NE4BYH
75138-59-9
(3S,3'S,5R,6S,6'R)-5,6-Epoxy-5,6-dihydro-beta,epsilon-carotene-3,3',6'-triol
beta,epsilon-Carotene-3,3',6'-triol, 5,6-epoxy-5,6-dihydro-, (3S,3'S,5R,6S,6'R)-
SCHEMBL2835545
DTXSID601161110
LMPR01070193
Q27895666
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Salmoxanthin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 - 0.8160 81.60%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5082 50.82%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8423 84.23%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9851 98.51%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate - 0.6546 65.46%
CYP3A4 substrate + 0.6726 67.26%
CYP2C9 substrate - 0.8102 81.02%
CYP2D6 substrate - 0.7853 78.53%
CYP3A4 inhibition - 0.8675 86.75%
CYP2C9 inhibition - 0.8100 81.00%
CYP2C19 inhibition - 0.6693 66.93%
CYP2D6 inhibition - 0.9447 94.47%
CYP1A2 inhibition - 0.8648 86.48%
CYP2C8 inhibition - 0.6425 64.25%
CYP inhibitory promiscuity - 0.8463 84.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9013 90.13%
Carcinogenicity (trinary) Non-required 0.5523 55.23%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.6880 68.80%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7669 76.69%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6421 64.21%
skin sensitisation - 0.5688 56.88%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5749 57.49%
Acute Oral Toxicity (c) III 0.3576 35.76%
Estrogen receptor binding + 0.8201 82.01%
Androgen receptor binding + 0.7547 75.47%
Thyroid receptor binding + 0.6780 67.80%
Glucocorticoid receptor binding + 0.8210 82.10%
Aromatase binding + 0.5811 58.11%
PPAR gamma + 0.7159 71.59%
Honey bee toxicity - 0.7939 79.39%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9285 92.85%

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 93.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.89% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.69% 89.00%
CHEMBL4208 P20618 Proteasome component C5 87.67% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.46% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.42% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.98% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.86% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 82.95% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.46% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.36% 86.33%
CHEMBL1870 P28702 Retinoid X receptor beta 81.25% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.26% 90.17%

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.
Trollius chinensis

Cross-Links

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PubChem 10507805
NPASS NPC234671
LOTUS LTS0090500
wikiData Q27895666