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(3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

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 2c3ad3cc-3cb5-4c5a-bd63-174012736e67
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)OC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)NC(=O)C)C)C)C(=O)O
SMILES (Isomeric) C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)C)C)C(=O)O
InChI InChI=1S/C54H87NO20/c1-24(2)25(3)10-11-26(4)28-15-19-54(50(66)67)30-12-13-35-51(6,7)36(16-17-52(35,8)29(30)14-18-53(28,54)9)73-49-45(75-46-37(55-27(5)57)41(63)39(61)33(20-56)71-46)44(32(59)22-69-49)74-48-43(65)40(62)34(23-70-48)72-47-42(64)38(60)31(58)21-68-47/h24,26,28,31-49,56,58-65H,3,10-23H2,1-2,4-9H3,(H,55,57)(H,66,67)/t26-,28-,31+,32+,33-,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,44+,45-,46+,47+,48+,49+,52-,53-,54+/m1/s1
InChI Key MVPBHQIYWHNLGO-VHQJFFKESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H87NO20
Molecular Weight 1070.30 g/mol
Exact Mass 1069.58214416 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

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 99.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.21% 95.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.91% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.91% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.86% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.83% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 90.56% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.48% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.16% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.81% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 89.41% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.25% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.31% 95.71%
CHEMBL5028 O14672 ADAM10 87.88% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.67% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.28% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 87.10% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.74% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 85.11% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.05% 95.83%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.79% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.44% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.24% 92.62%
CHEMBL259 P32245 Melanocortin receptor 4 84.06% 95.38%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.67% 97.36%
CHEMBL2514 O95665 Neurotensin receptor 2 83.66% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.61% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.34% 95.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.06% 95.36%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.06% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.52% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.35% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.27% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.45% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.32% 100.00%

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 16109771
LOTUS LTS0135213
wikiData Q105173218