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(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 768a7d07-4403-4a0a-b8b7-638c8a0034c3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18-,19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44?/m0/s1
InChI Key TVNGRDSDHVARNR-JHGCWHEKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O19
Molecular Weight 907.00 g/mol
Exact Mass 906.48243013 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 98.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.10% 91.11%
CHEMBL204 P00734 Thrombin 97.05% 96.01%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.89% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 96.85% 95.93%
CHEMBL220 P22303 Acetylcholinesterase 96.78% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.67% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.75% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.56% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.20% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.98% 90.17%
CHEMBL4581 P52732 Kinesin-like protein 1 93.78% 93.18%
CHEMBL4302 P08183 P-glycoprotein 1 93.64% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.70% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.04% 89.05%
CHEMBL237 P41145 Kappa opioid receptor 89.83% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 89.65% 97.79%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.39% 95.36%
CHEMBL1871 P10275 Androgen Receptor 88.67% 96.43%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 87.88% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.83% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.59% 95.50%
CHEMBL233 P35372 Mu opioid receptor 87.29% 97.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.02% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.78% 98.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.74% 95.89%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 86.15% 87.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.14% 96.77%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 85.25% 99.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.15% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.11% 97.86%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.61% 92.32%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.78% 97.29%
CHEMBL259 P32245 Melanocortin receptor 4 83.07% 95.38%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.98% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.49% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 82.39% 92.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.02% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.54% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.43% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.53% 95.83%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.33% 99.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.13% 80.33%

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.
Blumea balsamifera
Trigonella foenum-graecum

Cross-Links

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PubChem 10581588
LOTUS LTS0222828
wikiData Q105379787