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1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,15R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-15-hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one

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 c89ca061-a867-48d7-b7a6-97c694100cc1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,15R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-15-hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
SMILES (Canonical) CCC(=O)C1CC(C2(O1)CC(C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)O)C
SMILES (Isomeric) CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)C[C@H]([C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)O)C
InChI InChI=1S/C62H100O31/c1-8-27(66)30-15-23(2)62(93-30)16-35(69)61(7)26-9-10-34-58(4,25(26)11-14-60(61,62)6)13-12-36(59(34,5)22-65)88-53-47(80)44(77)41(74)33(87-53)21-83-55-49(38(71)28(67)19-81-55)91-57-51(92-52-46(79)43(76)37(70)24(3)84-52)48(42(75)32(18-64)86-57)89-56-50(39(72)29(68)20-82-56)90-54-45(78)40(73)31(17-63)85-54/h23-24,28-57,63-65,67-80H,8-22H2,1-7H3/t23-,24+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57+,58-,59-,60+,61-,62+/m1/s1
InChI Key MSMQDXVAJQYQHZ-XYBGELOUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H100O31
Molecular Weight 1341.40 g/mol
Exact Mass 1340.6248564 g/mol
Topological Polar Surface Area (TPSA) 481.00 Ų
XlogP -5.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,15R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-15-hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.59% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.01% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.75% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.36% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 92.25% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.33% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.06% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.70% 86.33%
CHEMBL259 P32245 Melanocortin receptor 4 89.55% 95.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.85% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.75% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.73% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.60% 86.92%
CHEMBL2581 P07339 Cathepsin D 85.79% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.79% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.99% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.71% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.47% 96.90%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.34% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.19% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.89% 95.89%

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.
Bellevalia romana

Cross-Links

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PubChem 163033257
LOTUS LTS0074903
wikiData Q105190470