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(5R,7R,10S,13R,14R,17R)-7-ethoxy-4,4,10,13,14-pentamethyl-17-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

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 67cff435-7238-4dcd-83da-fce6dc2530f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5R,7R,10S,13R,14R,17R)-7-ethoxy-4,4,10,13,14-pentamethyl-17-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CCOC1CC2C(C(=O)CCC2(C3=C1C4(CCC(C4(CC3)C)C(C)CCC(C(C)(CO)O)O)C)C)(C)C
SMILES (Isomeric) CCO[C@@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)(C3=C1[C@@]4(CC[C@@H]([C@]4(CC3)C)[C@H](C)CC[C@@H]([C@](C)(CO)O)O)C)C
InChI InChI=1S/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3/t20-,21-,23-,24+,26+,29-,30-,31+,32+/m1/s1
InChI Key NBPAZLNDCXUMSM-JXWNWQQLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O5
Molecular Weight 518.80 g/mol
Exact Mass 518.39712482 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,7R,10S,13R,14R,17R)-7-ethoxy-4,4,10,13,14-pentamethyl-17-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.03% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 91.88% 93.31%
CHEMBL2996 Q05655 Protein kinase C delta 90.90% 97.79%
CHEMBL4040 P28482 MAP kinase ERK2 90.73% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.63% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.45% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.01% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.78% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.66% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 84.98% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.12% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.08% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.66% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.56% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.35% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.90% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.83% 94.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.22% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.99% 98.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.98% 82.69%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.65% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.56% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.45% 99.23%

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 163188354
LOTUS LTS0191722
wikiData Q105176897