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[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-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 23e04df9-79ec-4d54-8a1a-98cd61846d1c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] octanoate
SMILES (Canonical) CCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)C(C)CC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)C)O)OC(=O)C)CCCCC)C)C)C
SMILES (Isomeric) CCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)OC(=O)C)CCCCC)C)C)C
InChI InChI=1S/C61H104O25/c1-11-14-16-20-25-29-39(63)80-48-34(7)75-58(46(70)44(48)68)84-50-36(9)77-61(55(82-56(72)31(4)13-3)53(50)85-57-45(69)43(67)41(65)32(5)73-57)83-49-35(8)76-59-52(47(49)71)81-40(64)30-26-22-19-17-18-21-24-28-38(27-23-15-12-2)79-60-54(86-59)51(78-37(10)62)42(66)33(6)74-60/h31-36,38,41-55,57-61,65-71H,11-30H2,1-10H3/t31-,32-,33+,34-,35-,36-,38-,41-,42-,43+,44-,45+,46+,47+,48-,49-,50-,51-,52+,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1
InChI Key ULHBQMNMEGBFKP-ZEBKWYSNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C61H104O25
Molecular Weight 1237.50 g/mol
Exact Mass 1236.68666880 g/mol
Topological Polar Surface Area (TPSA) 339.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 25
H-Bond Donor 7
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-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 - 0.5000 50.00%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6926 69.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8166 81.66%
OATP1B3 inhibitior + 0.8309 83.09%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9582 95.82%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.7136 71.36%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8928 89.28%
CYP3A4 inhibition - 0.7800 78.00%
CYP2C9 inhibition - 0.9333 93.33%
CYP2C19 inhibition - 0.8567 85.67%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.9042 90.42%
CYP2C8 inhibition + 0.7064 70.64%
CYP inhibitory promiscuity - 0.9756 97.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7479 74.79%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7208 72.08%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7429 74.29%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8486 84.86%
Acute Oral Toxicity (c) III 0.6582 65.82%
Estrogen receptor binding + 0.8302 83.02%
Androgen receptor binding + 0.6021 60.21%
Thyroid receptor binding + 0.5436 54.36%
Glucocorticoid receptor binding + 0.7317 73.17%
Aromatase binding + 0.5836 58.36%
PPAR gamma + 0.7702 77.02%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7018 70.18%
Fish aquatic toxicity + 0.9527 95.27%

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 99.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 96.22% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.94% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.29% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.22% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.00% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.80% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.04% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 89.45% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.61% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.51% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 86.27% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.10% 83.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.27% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.14% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.78% 90.08%
CHEMBL5957 P21589 5'-nucleotidase 84.65% 97.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.62% 86.33%
CHEMBL1968 P07099 Epoxide hydrolase 1 84.58% 98.57%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.14% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.13% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.89% 95.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.87% 97.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.83% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.76% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.73% 96.37%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.69% 96.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.52% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.12% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.86% 95.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.85% 90.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.50% 97.36%
CHEMBL237 P41145 Kappa opioid receptor 81.71% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.61% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.47% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 81.43% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.83% 97.09%

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 aquatica

Cross-Links

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PubChem 118716651
LOTUS LTS0230697
wikiData Q105275134