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(3S,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5S)-5-[[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol

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 26341c88-c634-4f3c-b830-b0cdcda44a56
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name (3S,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5S)-5-[[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
SMILES (Canonical) CC(C)C(COC1C(C(C(O1)C(CO)O)O)OC2C(C(C(CO2)O)O)OC)C=CC(C)C3C(C(C4C3(CCC5C4(CC(C6C5(CCC(C6)O)C)O)O)C)O)O
SMILES (Isomeric) C[C@H](/C=C/[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)OC)C(C)C)[C@H]3[C@H]([C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)C)O)O
InChI InChI=1S/C40H68O15/c1-18(2)20(16-52-37-34(31(49)32(54-37)24(44)15-41)55-36-33(51-6)28(46)25(45)17-53-36)8-7-19(3)27-29(47)30(48)35-39(27,5)12-10-26-38(4)11-9-21(42)13-22(38)23(43)14-40(26,35)50/h7-8,18-37,41-50H,9-17H2,1-6H3/b8-7+/t19-,20+,21+,22-,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39-,40+/m1/s1
InChI Key LKRMDQRKDNXNEV-WDYDKESISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O15
Molecular Weight 789.00 g/mol
Exact Mass 788.45582146 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5S)-5-[[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol

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
CHEMBL226 P30542 Adenosine A1 receptor 99.23% 95.93%
CHEMBL204 P00734 Thrombin 99.10% 96.01%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 98.54% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.68% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.21% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.40% 92.88%
CHEMBL233 P35372 Mu opioid receptor 92.01% 97.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.19% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.35% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 90.28% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.25% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.22% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 88.94% 92.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.65% 96.77%
CHEMBL2581 P07339 Cathepsin D 87.86% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.30% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.86% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.62% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 86.53% 93.18%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.01% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 85.81% 97.79%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 85.59% 92.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.51% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 85.36% 97.64%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.65% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.43% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 84.17% 89.63%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.06% 95.36%
CHEMBL242 Q92731 Estrogen receptor beta 84.03% 98.35%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.61% 97.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.43% 96.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.23% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.84% 92.62%
CHEMBL251 P29274 Adenosine A2a receptor 81.79% 94.40%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.48% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.28% 100.00%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.38% 98.57%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.04% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163084544
LOTUS LTS0208406
wikiData Q105153242