PlantaeDB Logo
Login Sign-up

[4,5-Dihydroxy-6-[5-hydroxy-2-methyl-4-octanoyloxy-6-[[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate

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 1a9d13d4-6522-4012-b13e-444b2ca6bd44
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-octanoyloxy-6-[[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H102O21/c1-7-10-13-15-17-22-27-31-40(60)74-49-35(4)69-55(46(66)45(49)65)77-50-36(5)70-56(47(67)52(50)75-41(61)32-26-20-14-11-8-2)78-51-37(6)71-57-48(68)53(51)76-42(62)33-28-23-19-16-18-21-25-30-38(29-24-12-9-3)72-58-54(79-57)44(64)43(63)39(34-59)73-58/h35-39,43-59,63-68H,7-34H2,1-6H3
InChI Key JKGOWAUSJIKCCO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C58H102O21
Molecular Weight 1135.40 g/mol
Exact Mass 1134.69136026 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 9.30
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 25

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4,5-Dihydroxy-6-[5-hydroxy-2-methyl-4-octanoyloxy-6-[[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6807 68.07%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8003 80.03%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9562 95.62%
P-glycoprotein inhibitior + 0.7394 73.94%
P-glycoprotein substrate + 0.6445 64.45%
CYP3A4 substrate + 0.6943 69.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8826 88.26%
CYP3A4 inhibition - 0.6899 68.99%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8467 84.67%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.6455 64.55%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7548 75.48%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6717 67.17%
skin sensitisation - 0.9386 93.86%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8765 87.65%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8343 83.43%
Androgen receptor binding + 0.5301 53.01%
Thyroid receptor binding - 0.5229 52.29%
Glucocorticoid receptor binding + 0.6517 65.17%
Aromatase binding + 0.5895 58.95%
PPAR gamma + 0.7348 73.48%
Honey bee toxicity - 0.7801 78.01%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5913 59.13%
Fish aquatic toxicity + 0.9302 93.02%

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
CHEMBL2581 P07339 Cathepsin D 98.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 95.87% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.42% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.23% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 91.17% 97.79%
CHEMBL220 P22303 Acetylcholinesterase 90.88% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.30% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.16% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.37% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.19% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.09% 93.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.86% 90.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.48% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.64% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.34% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.17% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.13% 95.89%
CHEMBL4072 P07858 Cathepsin B 83.59% 93.67%
CHEMBL1968 P07099 Epoxide hydrolase 1 82.94% 98.57%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.61% 92.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.23% 82.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.07% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.03% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.82% 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.
Ipomoea purpurea

Cross-Links

Top
PubChem 85131939
LOTUS LTS0146421
wikiData Q105130199