PlantaeDB Logo
Login Sign-up

[5-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-propyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 e6f6d23d-cff6-4586-84d4-c7cfec324598
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-propyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate
SMILES (Canonical) CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C59H102O25/c1-9-12-13-14-16-20-24-28-38(62)79-53-52(84-56-44(68)41(65)40(64)36(29-60)77-56)49(82-55-45(69)43(67)47(32(6)73-55)80-54(71)30(4)11-3)34(8)75-59(53)81-48-33(7)74-58-51(46(48)70)78-37(61)27-23-21-18-15-17-19-22-26-35(25-10-2)76-57-50(83-58)42(66)39(63)31(5)72-57/h30-36,39-53,55-60,63-70H,9-29H2,1-8H3
InChI Key VYTPDYPOQLIIJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C59H102O25
Molecular Weight 1211.40 g/mol
Exact Mass 1210.67101874 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [5-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-propyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 - 0.8664 86.64%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8057 80.57%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9721 97.21%
P-glycoprotein inhibitior + 0.7390 73.90%
P-glycoprotein substrate + 0.6828 68.28%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
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 + 0.6807 68.07%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7278 72.78%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6717 67.17%
skin sensitisation - 0.9386 93.86%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8997 89.97%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8412 84.12%
Androgen receptor binding + 0.6111 61.11%
Thyroid receptor binding + 0.5180 51.80%
Glucocorticoid receptor binding + 0.6908 69.08%
Aromatase binding + 0.5992 59.92%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.7413 74.13%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5648 56.48%
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 99.31% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 97.04% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.87% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.76% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.04% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 93.84% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.34% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 91.76% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.71% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.42% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.90% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.53% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.22% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.13% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.42% 90.71%
CHEMBL237 P41145 Kappa opioid receptor 85.73% 98.10%
CHEMBL299 P17252 Protein kinase C alpha 85.67% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.50% 97.29%
CHEMBL4072 P07858 Cathepsin B 85.34% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.34% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.04% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.51% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.13% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.72% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.48% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.29% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.17% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.93% 99.23%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.69% 92.32%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.67% 94.66%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.61% 96.37%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.55% 93.04%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.35% 90.08%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.28% 98.46%

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 quamoclit

Cross-Links

Top
PubChem 85150766
LOTUS LTS0084808
wikiData Q105299334