PlantaeDB Logo
Login Sign-up

(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-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

Top
Internal ID 4cc7befe-f4bf-4907-a103-6024b534a531
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
SMILES (Canonical) CC(C)C(COC1C(C(C(O1)CO)O)OC2C(C(C(CO2)OC)O)OC)C=CC(C)C3CC(C4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)O
SMILES (Isomeric) C[C@H](/C=C/[C@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC)O)OC)C(C)C)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)O
InChI InChI=1S/C40H68O12/c1-20(2)22(18-49-38-36(33(45)30(17-41)51-38)52-37-35(48-7)34(46)31(47-6)19-50-37)9-8-21(3)26-16-29(44)32-24-15-28(43)27-14-23(42)10-12-39(27,4)25(24)11-13-40(26,32)5/h8-9,20-38,41-46H,10-19H2,1-7H3/b9-8+/t21-,22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-,40-/m1/s1
InChI Key HYHAOXIXQYQVNQ-BFGFTZLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H68O12
Molecular Weight 741.00 g/mol
Exact Mass 740.47107760 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 3.50

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 98.13% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.85% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.15% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.73% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.39% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.81% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.68% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.93% 96.77%
CHEMBL204 P00734 Thrombin 92.53% 96.01%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.86% 92.88%
CHEMBL237 P41145 Kappa opioid receptor 89.69% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.70% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 87.65% 95.36%
CHEMBL1871 P10275 Androgen Receptor 87.06% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.57% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.71% 89.05%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 85.35% 92.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.31% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 85.27% 98.35%
CHEMBL4581 P52732 Kinesin-like protein 1 84.90% 93.18%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.74% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 84.45% 97.79%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.39% 97.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.22% 92.86%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.12% 92.78%
CHEMBL2581 P07339 Cathepsin D 83.19% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.98% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.98% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.90% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.75% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.39% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.36% 97.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.22% 98.75%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.01% 94.23%
CHEMBL5028 O14672 ADAM10 81.91% 97.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.90% 95.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.47% 97.28%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.81% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.80% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.43% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.41% 97.29%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 80.40% 100.00%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 21577267
LOTUS LTS0093542
wikiData Q105035312