Dodecanoic acid (23E)-25-hydroxy-5alpha-cycloarta-23-ene-3beta-yl ester
| Internal ID | 36417d39-7ae7-49b5-98a3-2a6bb604ffa6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CC=CC(C)(C)O)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=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)C/C=C/C(C)(C)O)C |
| InChI | InChI=1S/C42H72O3/c1-9-10-11-12-13-14-15-16-17-20-36(43)45-35-24-27-41-30-42(41)29-28-39(7)32(31(2)19-18-25-37(3,4)44)23-26-40(39,8)34(42)22-21-33(41)38(35,5)6/h18,25,31-35,44H,9-17,19-24,26-30H2,1-8H3/b25-18+/t31-,32-,33+,34+,35+,39-,40+,41-,42+/m1/s1 |
| InChI Key | BIRNPJCAAKNGGH-JNUUMGRKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H72O3 |
| Molecular Weight | 625.00 g/mol |
| Exact Mass | 624.54814615 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 13.70 |
| Atomic LogP (AlogP) | 11.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.8027 | 80.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6123 | 61.23% |
| OATP2B1 inhibitior | - | 0.5641 | 56.41% |
| OATP1B1 inhibitior | + | 0.8093 | 80.93% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9553 | 95.53% |
| P-glycoprotein inhibitior | + | 0.7147 | 71.47% |
| P-glycoprotein substrate | + | 0.5141 | 51.41% |
| CYP3A4 substrate | + | 0.7017 | 70.17% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.8257 | 82.57% |
| CYP2C9 inhibition | - | 0.6773 | 67.73% |
| CYP2C19 inhibition | - | 0.6715 | 67.15% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.8533 | 85.33% |
| CYP2C8 inhibition | + | 0.6258 | 62.58% |
| CYP inhibitory promiscuity | - | 0.7001 | 70.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6477 | 64.77% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.5306 | 53.06% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3631 | 36.31% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6014 | 60.14% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7593 | 75.93% |
| Acute Oral Toxicity (c) | III | 0.6118 | 61.18% |
| Estrogen receptor binding | + | 0.7398 | 73.98% |
| Androgen receptor binding | + | 0.7433 | 74.33% |
| Thyroid receptor binding | - | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | + | 0.5978 | 59.78% |
| Aromatase binding | + | 0.6119 | 61.19% |
| PPAR gamma | + | 0.5888 | 58.88% |
| Honey bee toxicity | - | 0.7971 | 79.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7393 | 73.93% |
| 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 | 99.69% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 99.03% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.69% | 97.79% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.63% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.93% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.64% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.91% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.10% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.86% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.71% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.95% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.32% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.51% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.85% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.42% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.33% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.87% | 92.88% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.87% | 91.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.74% | 93.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.60% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.63% | 87.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.48% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.88% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.49% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.13% | 92.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.00% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.88% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.62% | 97.93% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.52% | 96.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.39% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.31% | 98.75% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.69% | 97.63% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.68% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.59% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.75% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.63% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.59% | 91.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.39% | 96.61% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.35% | 95.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.32% | 96.00% |
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.
To see more specific details click the taxa you are interested in.
| Sapium haematospermum |
| PubChem | 44566686 |
| NPASS | NPC84383 |
| LOTUS | LTS0060395 |
| wikiData | Q104936726 |