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[4,5-Dihydroxy-6-[5-hydroxy-2-methyl-4-octanoyloxy-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] octanoate

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 7d01957f-6cf8-4c1b-9d1b-dc5e73692b2e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-octanoyloxy-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H98O21/c1-7-10-13-18-24-29-38(58)72-47-33(4)67-53(44(64)43(47)63)76-49-35(6)68-54(46(66)50(49)73-39(59)30-25-19-14-11-8-2)75-48-34(5)69-55-52(45(48)65)74-40(60)31-26-21-17-15-16-20-23-28-36(27-22-12-9-3)70-56-51(77-55)42(62)41(61)37(32-57)71-56/h33-37,41-57,61-66H,7-32H2,1-6H3
InChI Key RDWCYDHVNJULIL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H98O21
Molecular Weight 1107.40 g/mol
Exact Mass 1106.66006013 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-[5-hydroxy-2-methyl-4-octanoyloxy-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] octanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6807 68.07%
Caco-2 - 0.8677 86.77%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7931 79.31%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9493 94.93%
P-glycoprotein inhibitior + 0.7382 73.82%
P-glycoprotein substrate + 0.6255 62.55%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8851 88.51%
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 + 0.6311 63.11%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7473 74.73%
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 - 0.8490 84.90%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8396 83.96%
Androgen receptor binding + 0.5388 53.88%
Thyroid receptor binding - 0.5301 53.01%
Glucocorticoid receptor binding + 0.6574 65.74%
Aromatase binding + 0.5792 57.92%
PPAR gamma + 0.7338 73.38%
Honey bee toxicity - 0.7906 79.06%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6113 61.13%
Fish aquatic toxicity + 0.9302 93.02%

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
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 95.69% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.99% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.23% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 94.13% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.36% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 88.90% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.61% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.20% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.04% 97.36%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.58% 91.81%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.26% 97.25%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.27% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 85.66% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.60% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.00% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.66% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.01% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.41% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.15% 96.21%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.43% 92.08%
CHEMBL4072 P07858 Cathepsin B 81.26% 93.67%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.23% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.93% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.77% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.55% 100.00%
CHEMBL1968 P07099 Epoxide hydrolase 1 80.40% 98.57%

Plants that contains it

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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

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PubChem 163028331
LOTUS LTS0126635
wikiData Q105234495