3beta-Acetoxy-24-methylene-8-en-26-oic este
| Internal ID | d155b089-b5d5-477c-bf0d-68ed92c4b68e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (6R)-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O4/c1-21(23(3)30(36)37-10)11-12-22(2)25-15-19-34(9)27-13-14-28-31(5,6)29(38-24(4)35)17-18-32(28,7)26(27)16-20-33(25,34)8/h22-23,25,28-29H,1,11-20H2,2-10H3/t22-,23?,25-,28+,29+,32-,33-,34+/m1/s1 |
| InChI Key | IRNLLINYJJZACX-QBOMDKGESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H54O4 |
| Molecular Weight | 526.80 g/mol |
| Exact Mass | 526.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.7259 | 72.59% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8105 | 81.05% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | - | 0.3976 | 39.76% |
| OATP1B3 inhibitior | - | 0.4695 | 46.95% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9557 | 95.57% |
| P-glycoprotein inhibitior | + | 0.7393 | 73.93% |
| P-glycoprotein substrate | - | 0.5354 | 53.54% |
| CYP3A4 substrate | + | 0.7103 | 71.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.6823 | 68.23% |
| CYP2C9 inhibition | - | 0.7974 | 79.74% |
| CYP2C19 inhibition | - | 0.8124 | 81.24% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.9031 | 90.31% |
| CYP2C8 inhibition | + | 0.6185 | 61.85% |
| CYP inhibitory promiscuity | - | 0.8026 | 80.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9420 | 94.20% |
| Carcinogenicity (trinary) | Non-required | 0.6670 | 66.70% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.5467 | 54.67% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6792 | 67.92% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7142 | 71.42% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4886 | 48.86% |
| Acute Oral Toxicity (c) | III | 0.8047 | 80.47% |
| Estrogen receptor binding | + | 0.7468 | 74.68% |
| Androgen receptor binding | + | 0.7896 | 78.96% |
| Thyroid receptor binding | + | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | + | 0.8079 | 80.79% |
| Aromatase binding | + | 0.7585 | 75.85% |
| PPAR gamma | + | 0.6406 | 64.06% |
| Honey bee toxicity | - | 0.6875 | 68.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.46% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.34% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.28% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.23% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.47% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.80% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.72% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.88% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.24% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.55% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.92% | 95.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.66% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.62% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.10% | 89.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.42% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.27% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.18% | 96.90% |
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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| There are no matching plants. |
| PubChem | 139586198 |
| LOTUS | LTS0007166 |
| wikiData | Q77501127 |