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(E,5S)-2,6-dimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(5S)-2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol

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 930d7f17-e1c3-4df1-bd87-b704f60c6ca4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (E,5S)-2,6-dimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(5S)-2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H72O2/c1-38(2)27-32-46-35-31-45(9)48(49(46,10)11)36-30-43(7)26-17-22-40(4)20-15-14-19-39(3)21-16-23-41(5)24-18-25-42(6)28-33-47(50(12,13)52)34-29-44(8)37-51/h14-30,33,36,46-47,51-52H,31-32,34-35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,33-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-/m1/s1
InChI Key YMLLDNCZCPDJIV-SQVAMUPHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H72O2
Molecular Weight 705.10 g/mol
Exact Mass 704.55323154 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 15.40
Atomic LogP (AlogP) 13.88
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,5S)-2,6-dimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(5S)-2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9871 98.71%
Caco-2 - 0.8349 83.49%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5349 53.49%
OATP2B1 inhibitior + 1.0000 100.00%
OATP1B1 inhibitior + 0.7942 79.42%
OATP1B3 inhibitior + 0.8556 85.56%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6093 60.93%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.8058 80.58%
P-glycoprotein substrate - 0.5195 51.95%
CYP3A4 substrate + 0.6772 67.72%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8265 82.65%
CYP3A4 inhibition - 0.5353 53.53%
CYP2C9 inhibition - 0.7158 71.58%
CYP2C19 inhibition - 0.7399 73.99%
CYP2D6 inhibition - 0.8613 86.13%
CYP1A2 inhibition - 0.7631 76.31%
CYP2C8 inhibition + 0.5249 52.49%
CYP inhibitory promiscuity + 0.6083 60.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8128 81.28%
Carcinogenicity (trinary) Non-required 0.6173 61.73%
Eye corrosion - 0.9455 94.55%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.6370 63.70%
Skin corrosion - 0.9640 96.40%
Ames mutagenesis - 0.6024 60.24%
Human Ether-a-go-go-Related Gene inhibition + 0.9378 93.78%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation + 0.6936 69.36%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5664 56.64%
Acute Oral Toxicity (c) III 0.7101 71.01%
Estrogen receptor binding + 0.8194 81.94%
Androgen receptor binding + 0.5817 58.17%
Thyroid receptor binding + 0.6911 69.11%
Glucocorticoid receptor binding + 0.7340 73.40%
Aromatase binding - 0.5699 56.99%
PPAR gamma + 0.7446 74.46%
Honey bee toxicity - 0.8033 80.33%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9565 95.65%

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
CHEMBL4040 P28482 MAP kinase ERK2 96.63% 83.82%
CHEMBL2581 P07339 Cathepsin D 92.78% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.90% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.25% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.56% 91.71%
CHEMBL1870 P28702 Retinoid X receptor beta 87.48% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.17% 97.25%
CHEMBL2061 P19793 Retinoid X receptor alpha 86.74% 91.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.71% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 86.60% 94.75%
CHEMBL1977 P11473 Vitamin D receptor 85.58% 99.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.11% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.92% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.87% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.26% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 82.09% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.89% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.62% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.53% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.44% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.88% 95.50%

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 162982578
LOTUS LTS0073796
wikiData Q105350606