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(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic 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 eca12631-5f58-4e04-a893-9afebb92bae1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical) CC(C)C(=C)CCC(C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C)C(=O)O
SMILES (Isomeric) CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)OC(=O)C)C(=O)O
InChI InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)25-18-28(38-21(4)34)33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(25,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33-/m1/s1
InChI Key RJOPQRPLBQGRDI-UXYVAYPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O5
Molecular Weight 528.80 g/mol
Exact Mass 528.38147475 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 7.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.35% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 92.95% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.38% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.46% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.41% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.97% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.24% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.28% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.89% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.87% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.60% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.65% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.63% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.37% 94.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.96% 92.62%
CHEMBL5028 O14672 ADAM10 81.20% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.17% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.73% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.57% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.41% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.16% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 10530213
LOTUS LTS0229651
wikiData Q105237642