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[(3S,5S,8S,9S,10S,12S,13S,14R,17S)-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2S,4R,5R,6S)-5-[(2R,4S,5R,6S)-5-[(2R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate

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 8d53b87e-8b9a-4ed8-a0b0-3061b6cd35f2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,5S,8S,9S,10S,12S,13S,14R,17S)-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2S,4R,5R,6S)-5-[(2R,4S,5R,6S)-5-[(2R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C(C2)C=CC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)C6=CN=CC=C6)O)C)OC)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC)OC
SMILES (Isomeric) C[C@H]1[C@H]([C@@H](C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)C=C[C@@]4([C@H]3C[C@@H]([C@@]5([C@@]4(CC[C@]5([C@@H](C)O)O)O)C)OC(=O)C6=CN=CC=C6)O)C)OC)O[C@@H]7C[C@@H]([C@@H]([C@@H](O7)C)O[C@@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)OC)O)OC)OC
InChI InChI=1S/C61H95NO25/c1-28-49(36(73-8)22-42(77-28)81-35-15-16-57(6)34(21-35)14-17-60(71)40(57)25-41(83-54(69)33-13-12-20-62-26-33)58(7)59(70,32(5)64)18-19-61(58,60)72)84-43-23-37(74-9)50(29(2)78-43)85-44-24-38(75-10)51(30(3)79-44)86-56-48(68)53(76-11)52(31(4)80-56)87-55-47(67)46(66)45(65)39(27-63)82-55/h12-14,17,20,26,28-32,34-53,55-56,63-68,70-72H,15-16,18-19,21-25,27H2,1-11H3/t28-,29-,30+,31+,32+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,52-,53+,55+,56+,57-,58-,59+,60-,61+/m0/s1
InChI Key YJJCNFGPLJPACN-AGFODQLPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H95NO25
Molecular Weight 1242.40 g/mol
Exact Mass 1241.61931752 g/mol
Topological Polar Surface Area (TPSA) 351.00 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,8S,9S,10S,12S,13S,14R,17S)-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2S,4R,5R,6S)-5-[(2R,4S,5R,6S)-5-[(2R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate

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 97.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.66% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.65% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.27% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.08% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.10% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.99% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.78% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.43% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.28% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.25% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.34% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.52% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.51% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.30% 95.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.63% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.56% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.54% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.20% 94.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.01% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.55% 100.00%
CHEMBL4208 P20618 Proteasome component C5 85.43% 90.00%
CHEMBL5028 O14672 ADAM10 85.29% 97.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.20% 97.53%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.22% 88.42%
CHEMBL202 P00374 Dihydrofolate reductase 83.95% 89.92%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.85% 98.46%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.83% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.76% 91.07%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.58% 91.43%
CHEMBL2535 P11166 Glucose transporter 81.71% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.50% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.81% 97.33%

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.
Marsdenia hainanensis

Cross-Links

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PubChem 163106730
LOTUS LTS0062031
wikiData Q105349304