Campesteryl ferulate
| Internal ID | 7a48a252-3f3c-4d4e-aa0e-6e5d1c213a7e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(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=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C |
| InChI | InChI=1S/C38H56O4/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/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,29+,30+,31-,32+,33+,37+,38-/m1/s1 |
| InChI Key | SWIWTAJTJOYCTB-NMYXBGBTSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C38H56O4 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.41786026 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 9.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| Campesterol ferulate |
| 20972-07-0 |
| Campesterol ferulic acid ester |
| 8BZA1H952Q |
| UNII-8BZA1H952Q |
| Ergost-5-en-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (3beta,24R)- |
| [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Ergost-5-en-3beta-ol, 4-hydroxy-3-methoxycinnamate, (24R)- |
| Cinnamic acid, 4-hydroxy-3-methoxy-, ergost-5-en-3beta-yl ester, (24R)- |
| CHEMBL3800431 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | - | 0.7866 | 78.66% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8286 | 82.86% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | - | 0.2551 | 25.51% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9907 | 99.07% |
| P-glycoprotein inhibitior | + | 0.8073 | 80.73% |
| P-glycoprotein substrate | + | 0.5862 | 58.62% |
| CYP3A4 substrate | + | 0.7440 | 74.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.6816 | 68.16% |
| CYP2C9 inhibition | - | 0.6449 | 64.49% |
| CYP2C19 inhibition | - | 0.5541 | 55.41% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | - | 0.5925 | 59.25% |
| CYP2C8 inhibition | + | 0.7613 | 76.13% |
| CYP inhibitory promiscuity | - | 0.7189 | 71.89% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9220 | 92.20% |
| Carcinogenicity (trinary) | Non-required | 0.6436 | 64.36% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.6199 | 61.99% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6578 | 65.78% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5297 | 52.97% |
| skin sensitisation | - | 0.8357 | 83.57% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9500 | 95.00% |
| Acute Oral Toxicity (c) | IV | 0.6119 | 61.19% |
| Estrogen receptor binding | + | 0.8492 | 84.92% |
| Androgen receptor binding | + | 0.8043 | 80.43% |
| Thyroid receptor binding | + | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | + | 0.7724 | 77.24% |
| Aromatase binding | + | 0.6671 | 66.71% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.7420 | 74.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.25% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.22% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.84% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.70% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.59% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.76% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.87% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.71% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.41% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.93% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.12% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.68% | 92.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.56% | 94.08% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.65% | 91.03% |
| CHEMBL240 | Q12809 | HERG | 84.83% | 89.76% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.98% | 89.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.50% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.49% | 99.15% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.31% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.30% | 97.14% |
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.
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