24-Methylene-cycloartanol palmitate
| Internal ID | 5baf9264-54b8-4167-b798-fe1bf84adbf9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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)CCC(=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/h35,37-41H,4,10-34H2,1-3,5-9H3/t37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1 |
| InChI Key | DSWGTWGCIOOKRQ-ULBDXNRZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H82O2 |
| Molecular Weight | 679.20 g/mol |
| Exact Mass | 678.63148185 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 18.20 |
| Atomic LogP (AlogP) | 14.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| 24-Methylene-cycloartanol palmitate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8159 | 81.59% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5251 | 52.51% |
| OATP2B1 inhibitior | - | 0.5612 | 56.12% |
| OATP1B1 inhibitior | + | 0.8236 | 82.36% |
| OATP1B3 inhibitior | + | 0.9030 | 90.30% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9517 | 95.17% |
| P-glycoprotein inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein substrate | + | 0.5231 | 52.31% |
| CYP3A4 substrate | + | 0.6960 | 69.60% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.7619 | 76.19% |
| CYP2C9 inhibition | - | 0.7709 | 77.09% |
| CYP2C19 inhibition | + | 0.6577 | 65.77% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.7947 | 79.47% |
| CYP2C8 inhibition | + | 0.6010 | 60.10% |
| CYP inhibitory promiscuity | - | 0.5453 | 54.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5522 | 55.22% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8776 | 87.76% |
| Skin irritation | - | 0.5874 | 58.74% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4204 | 42.04% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | + | 0.5546 | 55.46% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7194 | 71.94% |
| Acute Oral Toxicity (c) | III | 0.7207 | 72.07% |
| Estrogen receptor binding | + | 0.7610 | 76.10% |
| Androgen receptor binding | + | 0.7673 | 76.73% |
| Thyroid receptor binding | - | 0.5488 | 54.88% |
| Glucocorticoid receptor binding | + | 0.6478 | 64.78% |
| Aromatase binding | + | 0.6262 | 62.62% |
| PPAR gamma | + | 0.6374 | 63.74% |
| Honey bee toxicity | - | 0.7781 | 77.81% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7138 | 71.38% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.47% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 99.31% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.34% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.81% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.24% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.33% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.02% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.14% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.21% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.39% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.21% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.41% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 91.03% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.67% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.01% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.90% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.40% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.06% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.31% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.15% | 96.61% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.66% | 94.78% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.37% | 96.61% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.30% | 96.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.99% | 91.81% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.95% | 97.93% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.54% | 95.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.39% | 87.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.62% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.37% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.34% | 89.63% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.34% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.99% | 91.24% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.74% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.57% | 96.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.46% | 97.50% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.21% | 97.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.55% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.33% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.10% | 90.08% |
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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| PubChem | 101933290 |
| NPASS | NPC70261 |
| LOTUS | LTS0194908 |
| wikiData | Q104988064 |