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[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,6R)-6-[[(3S,3aR,5aS,5bR,8S,9aS,10S,10aS,10bS)-10-formyl-9a,10b-dihydroxy-3a,5b-dimethyl-3-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydrocyclopenta[a]fluoren-8-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate

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 28b02391-2c04-4b89-aa65-3455f159870c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,6R)-6-[[(3S,3aR,5aS,5bR,8S,9aS,10S,10aS,10bS)-10-formyl-9a,10b-dihydroxy-3a,5b-dimethyl-3-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydrocyclopenta[a]fluoren-8-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H74O18/c1-10-21(2)40(53)63-38-24(5)60-42(36(52)39(38)57-9)64-37-23(4)58-31(17-29(37)56-8)61-25-11-14-44(7)27-12-15-43(6)26(13-16-45(43,54)32(27)28(19-47)46(44,55)18-25)22(3)59-41-35(51)34(50)33(49)30(20-48)62-41/h10,19,22-39,41-42,48-52,54-55H,11-18,20H2,1-9H3/b21-10+/t22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34-,35+,36+,37+,38+,39+,41+,42-,43+,44+,45-,46-/m0/s1
InChI Key DKFHSGBKZJIVMD-LOBPBPTISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O18
Molecular Weight 915.10 g/mol
Exact Mass 914.48751551 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 1.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,6R)-6-[[(3S,3aR,5aS,5bR,8S,9aS,10S,10aS,10bS)-10-formyl-9a,10b-dihydroxy-3a,5b-dimethyl-3-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydrocyclopenta[a]fluoren-8-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.53% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 97.47% 92.98%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.85% 97.25%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.79% 97.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.87% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.55% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.99% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.90% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.35% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.84% 95.89%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 90.76% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.14% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.09% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.72% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.05% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 88.99% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 88.97% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.94% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.74% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.62% 95.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.38% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.00% 91.24%
CHEMBL2581 P07339 Cathepsin D 85.30% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.30% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.95% 99.18%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.76% 94.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.53% 97.47%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.28% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 83.95% 94.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.89% 82.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.57% 96.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.37% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 83.16% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.93% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.04% 97.14%
CHEMBL1871 P10275 Androgen Receptor 82.02% 96.43%
CHEMBL4208 P20618 Proteasome component C5 81.80% 90.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.38% 95.71%
CHEMBL5028 O14672 ADAM10 80.95% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.95% 96.77%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.78% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.75% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.67% 93.04%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.58% 93.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.34% 97.50%

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.
Hoodia gordonii

Cross-Links

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PubChem 163014587
LOTUS LTS0136134
wikiData Q104983166