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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol

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 5fed122d-146d-493f-bd61-5a836a37d680
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H82O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-26,33-34,46-47,50-54,57-61H,27-32,35-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46-,47-,50+,51+,52-,53+,54+/m0/s1
InChI Key UCVXTUCEDYVMOY-BTPWPWNQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H82O7
Molecular Weight 867.20 g/mol
Exact Mass 866.60605495 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 12.90
Atomic LogP (AlogP) 11.54
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6017 60.17%
Caco-2 - 0.8525 85.25%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8496 84.96%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.7804 78.04%
OATP1B3 inhibitior + 0.8296 82.96%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9935 99.35%
P-glycoprotein inhibitior + 0.7644 76.44%
P-glycoprotein substrate - 0.6531 65.31%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8479 84.79%
CYP3A4 inhibition - 0.9058 90.58%
CYP2C9 inhibition - 0.7748 77.48%
CYP2C19 inhibition - 0.8112 81.12%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.8454 84.54%
CYP2C8 inhibition + 0.6053 60.53%
CYP inhibitory promiscuity - 0.8427 84.27%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.7390 73.90%
Skin corrosion - 0.9527 95.27%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8850 88.50%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8459 84.59%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.6387 63.87%
Acute Oral Toxicity (c) III 0.7100 71.00%
Estrogen receptor binding + 0.8274 82.74%
Androgen receptor binding + 0.7021 70.21%
Thyroid receptor binding + 0.6350 63.50%
Glucocorticoid receptor binding + 0.7750 77.50%
Aromatase binding + 0.5271 52.71%
PPAR gamma + 0.7774 77.74%
Honey bee toxicity - 0.7629 76.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8881 88.81%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.55% 91.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.51% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.61% 94.75%
CHEMBL2581 P07339 Cathepsin D 86.28% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.69% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.20% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.08% 94.73%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.76% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.28% 89.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 84.17% 91.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.07% 95.89%
CHEMBL1870 P28702 Retinoid X receptor beta 83.60% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.45% 95.50%
CHEMBL3589 P55263 Adenosine kinase 82.64% 98.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.88% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.51% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.42% 92.94%

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 162937927
LOTUS LTS0266308
wikiData Q104667719