(3S,5R,8R,9S,10R,12R,13R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol

Details

Top
Internal ID c1f1a29c-8b9b-4708-bc03-6665daea0c45
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,8R,9S,10R,12R,13R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4(C5(CCC(O5)C(C)(C)O)C)O)C)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@H]2C[C@H]([C@H]4[C@]3(CC[C@@]4([C@@]5(CC[C@@H](O5)C(C)(C)O)C)O)C)O)C)(C)C)O
InChI InChI=1S/C30H52O5/c1-24(2)19-9-13-27(6)20(26(19,5)12-10-21(24)32)17-18(31)23-28(27,7)15-16-30(23,34)29(8)14-11-22(35-29)25(3,4)33/h18-23,31-34H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1
InChI Key QYGPFTLXAZGSEF-XFYKLYLOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H52O5
Molecular Weight 492.70 g/mol
Exact Mass 492.38147475 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 4.70

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S,5R,8R,9S,10R,12R,13R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.02% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.16% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 93.54% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.24% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.95% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.86% 96.61%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.68% 97.31%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.39% 95.58%
CHEMBL259 P32245 Melanocortin receptor 4 88.33% 95.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.72% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.67% 96.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.32% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.16% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.46% 96.43%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.22% 85.30%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.06% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.20% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 83.86% 97.79%
CHEMBL4040 P28482 MAP kinase ERK2 83.67% 83.82%
CHEMBL238 Q01959 Dopamine transporter 83.22% 95.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.30% 91.03%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.19% 95.42%
CHEMBL204 P00734 Thrombin 80.45% 96.01%

Plants that contains it

Top
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.
Betula fruticosa

Cross-Links

Top
PubChem 163016055
LOTUS LTS0130625
wikiData Q105230118