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Campestanyl ferulate

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 1589bf30-b247-4667-ab45-ddff9c41a9ea
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
SMILES (Isomeric) C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C
InChI InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,28+,29+,30+,31-,32+,33+,37+,38-/m1/s1
InChI Key NLHPCZDTMWKEFC-GTKUFFLCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H58O4
Molecular Weight 578.90 g/mol
Exact Mass 578.43351033 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 11.90

Synonyms

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trans-Feruloylcampestanol
Campestanol trans-ferulate
trans-Campestanyl ferulate
UNII-GID12I848G
GID12I848G
106774-77-0
Ergostan-3-ol, 3-((2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (3beta,5alpha,24R)-
CHEMBL3799176
Q27279117
115587-23-0
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Campestanyl ferulate

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.46% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.25% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.90% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.05% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.62% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.44% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.83% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.72% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.43% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.01% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.42% 91.19%
CHEMBL4208 P20618 Proteasome component C5 85.17% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.72% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.63% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.75% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.60% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.21% 91.07%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.09% 90.24%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.93% 85.31%
CHEMBL5028 O14672 ADAM10 80.74% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.49% 94.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.41% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.37% 97.14%

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.
Coix lacryma-jobi
Zea mays

Cross-Links

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PubChem 13786591
LOTUS LTS0219822
wikiData Q27279117