PlantaeDB Logo
Login Sign-up

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

Top
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

Top
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
Atomic LogP (AlogP) 9.69
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

Top
trans-Feruloylcampestanol
Campestanol trans-ferulate
UNII-GID12I848G
GID12I848G
trans-Campestanyl ferulate
106774-77-0
Ergostan-3-ol, 3-((2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (3beta,5alpha,24R)-
ERGOSTAN-3-OL, 3-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE), (3.BETA.,5.ALPHA.,24R)-
((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
[(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
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Campestanyl ferulate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 - 0.7929 79.29%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7684 76.84%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.7949 79.49%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.7657 76.57%
P-glycoprotein substrate + 0.5147 51.47%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.6260 62.60%
CYP2C9 inhibition - 0.7734 77.34%
CYP2C19 inhibition - 0.7654 76.54%
CYP2D6 inhibition - 0.9297 92.97%
CYP1A2 inhibition - 0.7397 73.97%
CYP2C8 inhibition + 0.6513 65.13%
CYP inhibitory promiscuity - 0.8297 82.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8920 89.20%
Carcinogenicity (trinary) Non-required 0.6488 64.88%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9349 93.49%
Skin irritation - 0.6527 65.27%
Skin corrosion - 0.9748 97.48%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3908 39.08%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6081 60.81%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9680 96.80%
Acute Oral Toxicity (c) IV 0.4883 48.83%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.8124 81.24%
Thyroid receptor binding - 0.5307 53.07%
Glucocorticoid receptor binding + 0.7158 71.58%
Aromatase binding + 0.6620 66.20%
PPAR gamma + 0.6651 66.51%
Honey bee toxicity - 0.7130 71.30%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 1.0000 100.00%

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
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

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.
Coix lacryma-jobi
Zea mays

Cross-Links

Top
PubChem 13786591
LOTUS LTS0219822
wikiData Q27279117