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[(2R,3S,4R,5R,6S)-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17R,29R,30S,31S,33R)-33-butanoyloxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate

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 cb862683-b375-45c8-a05d-c2568fdac042
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3S,4R,5R,6S)-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17R,29R,30S,31S,33R)-33-butanoyloxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H84O21/c1-8-11-17-21-29-22-18-15-13-12-14-16-19-23-32(52)65-43-40(68-46-38(58)37(57)39(27(6)61-46)67-45(59)25(4)10-3)28(7)62-49(44(43)66-31(51)20-9-2)70-42-36(56)34(54)30(24-50)64-48(42)69-41-35(55)33(53)26(5)60-47(41)63-29/h25-30,33-44,46-50,53-58H,8-24H2,1-7H3/t25-,26+,27+,28-,29+,30+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,46-,47-,48-,49-/m0/s1
InChI Key SRKLMZZXYWBRGB-SGTUPRMZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H84O21
Molecular Weight 1009.20 g/mol
Exact Mass 1008.55050968 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.33
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6S)-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17R,29R,30S,31S,33R)-33-butanoyloxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate

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 - 0.8689 86.89%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8007 80.07%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9177 91.77%
P-glycoprotein inhibitior + 0.7236 72.36%
P-glycoprotein substrate + 0.6889 68.89%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8881 88.81%
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 + 0.6534 65.34%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6817 68.17%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5665 56.65%
skin sensitisation - 0.9386 93.86%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9401 94.01%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8316 83.16%
Androgen receptor binding + 0.5845 58.45%
Thyroid receptor binding - 0.5268 52.68%
Glucocorticoid receptor binding + 0.6657 66.57%
Aromatase binding + 0.5744 57.44%
PPAR gamma + 0.7288 72.88%
Honey bee toxicity - 0.7524 75.24%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5083 50.83%
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 98.93% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.85% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.46% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.15% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 93.79% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.24% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.12% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.91% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.57% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.29% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.63% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.60% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.55% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 90.26% 94.45%
CHEMBL4072 P07858 Cathepsin B 89.80% 93.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.56% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 89.35% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.67% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.54% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.72% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.54% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.80% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.70% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.01% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.83% 95.83%
CHEMBL299 P17252 Protein kinase C alpha 84.71% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.67% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.54% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.97% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.87% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.15% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.01% 97.36%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.69% 97.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.38% 96.00%
CHEMBL237 P41145 Kappa opioid receptor 81.50% 98.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.40% 96.90%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.39% 96.37%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.03% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 80.21% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.03% 96.77%

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 orizabensis

Cross-Links

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PubChem 162845569
LOTUS LTS0140356
wikiData Q105259244