methyl (2S,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate

Details

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Internal ID 938bacaa-84a3-432c-93df-f43ee024257a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (2S,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O
SMILES (Isomeric) C[C@H](CC(=O)C[C@H](C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
InChI InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19,22,24,36H,9-15H2,1-8H3/t16-,17+,19-,22+,24+,29+,30-,31+/m1/s1
InChI Key CLSQDKKKSJPJCC-SIDCTSIPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O7
Molecular Weight 528.70 g/mol
Exact Mass 528.30870374 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate

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 97.72% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.21% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.27% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.29% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 93.99% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 93.95% 97.79%
CHEMBL240 Q12809 HERG 90.73% 89.76%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.44% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.45% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.05% 91.19%
CHEMBL1914 P06276 Butyrylcholinesterase 84.65% 95.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.61% 94.50%
CHEMBL5028 O14672 ADAM10 84.47% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.27% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.60% 91.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.54% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.73% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.66% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.61% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.22% 90.71%

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 154496997
LOTUS LTS0180103
wikiData Q104963893