[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate

Details

Top
Internal ID 766916e0-162d-4655-8d9e-05542d0066ed
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(C)C(=C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)CC[C@H](C)C(=C)C)C
InChI InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3/t36-,37+,38+,39-,40-,41-,44+,45-,46+,47-/m0/s1
InChI Key JRXHHEVIGCDJBO-RIPPWFKASA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H82O2
Molecular Weight 679.20 g/mol
Exact Mass 678.63148185 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 18.30

Synonyms

Top
DTXSID601313890
104109-19-5

2D Structure

Top
2D Structure of [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate

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 98.88% 97.25%
CHEMBL240 Q12809 HERG 98.35% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.78% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 96.59% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.57% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 95.68% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.12% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.07% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.13% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.00% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.97% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.70% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.23% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.98% 91.19%
CHEMBL233 P35372 Mu opioid receptor 90.89% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.52% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 90.22% 83.82%
CHEMBL5255 O00206 Toll-like receptor 4 89.88% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.83% 82.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.99% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.87% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.68% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.86% 97.09%
CHEMBL236 P41143 Delta opioid receptor 86.35% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.04% 96.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.40% 95.71%
CHEMBL3045 P05771 Protein kinase C beta 84.25% 97.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.24% 92.62%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.10% 96.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.05% 95.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.46% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.03% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.82% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.91% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.35% 98.75%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.13% 91.81%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.79% 96.00%
CHEMBL2885 P07451 Carbonic anhydrase III 80.61% 87.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.46% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.34% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.08% 100.00%
CHEMBL268 P43235 Cathepsin K 80.04% 96.85%

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.
Goniophlebium mengtzeense

Cross-Links

Top
PubChem 162916872
LOTUS LTS0180928
wikiData Q105134152