PlantaeDB Logo
Login Sign-up

(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-(hydroxymethyl)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

Top
Internal ID 2df2df7e-d145-488a-a90f-1eaeb14a46c9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-14-23-35(4)26-28-38-37(6)25-16-30-45(38,7)8)19-13-21-34(3)22-15-24-36(5)27-29-40(48)46(9,10)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-15,17-24,26-29,39-44,47-51H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,40+,41-,42+,43-,44+/m1/s1
InChI Key RSHFXVVRRRVVNQ-BMLPFIPESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H66O7
Molecular Weight 731.00 g/mol
Exact Mass 730.48085444 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 10.50
Atomic LogP (AlogP) 8.54
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4873 48.73%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8402 84.02%
OATP2B1 inhibitior + 0.7124 71.24%
OATP1B1 inhibitior - 0.3798 37.98%
OATP1B3 inhibitior + 0.7931 79.31%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9637 96.37%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate - 0.7196 71.96%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.9146 91.46%
CYP2C9 inhibition - 0.7387 73.87%
CYP2C19 inhibition - 0.8200 82.00%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition - 0.8230 82.30%
CYP2C8 inhibition + 0.5410 54.10%
CYP inhibitory promiscuity - 0.8444 84.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7134 71.34%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7320 73.20%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.5501 55.01%
Human Ether-a-go-go-Related Gene inhibition + 0.8905 89.05%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5305 53.05%
skin sensitisation - 0.8369 83.69%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.5400 54.00%
Acute Oral Toxicity (c) III 0.6840 68.40%
Estrogen receptor binding + 0.8197 81.97%
Androgen receptor binding + 0.6905 69.05%
Thyroid receptor binding + 0.6764 67.64%
Glucocorticoid receptor binding + 0.7555 75.55%
Aromatase binding - 0.5162 51.62%
PPAR gamma + 0.7516 75.16%
Honey bee toxicity - 0.6968 69.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8877 88.77%

Targets

Top

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 99.22% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL2061 P19793 Retinoid X receptor alpha 94.53% 91.67%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.80% 86.33%
CHEMBL1870 P28702 Retinoid X receptor beta 90.70% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.45% 95.50%
CHEMBL2004 P48443 Retinoid X receptor gamma 89.49% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.32% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.80% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.72% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 88.45% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.64% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.90% 94.45%
CHEMBL1977 P11473 Vitamin D receptor 84.06% 99.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.99% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.95% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.57% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.55% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.47% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.44% 92.62%
CHEMBL237 P41145 Kappa opioid receptor 80.59% 98.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.46% 100.00%

Plants that contains it

Top
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

Top
PubChem 102479576
LOTUS LTS0187832
wikiData Q105244645