[(8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
| Internal ID | b487eb0d-8688-416d-836d-7abbeb380185 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O5/c1-18(2)27(36)23(34)16-19(3)21-10-14-31(8)22(21)17-24(37-20(4)33)28-30(7)13-12-26(35)29(5,6)25(30)11-15-32(28,31)9/h19,23-25,27-28,34,36H,1,10-17H2,2-9H3/t19-,23+,24+,25?,27+,28+,30+,31+,32+/m1/s1 |
| InChI Key | NEZWSGYJWODBOY-YFKXNZDYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/22fef750-24a6-11ee-a39e-895c3361c995.jpg "2D Structure of [(8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.6932 | 69.32% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8601 | 86.01% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8180 | 81.80% |
| OATP1B3 inhibitior | - | 0.3414 | 34.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7782 | 77.82% |
| BSEP inhibitior | + | 0.6462 | 64.62% |
| P-glycoprotein inhibitior | + | 0.5924 | 59.24% |
| P-glycoprotein substrate | - | 0.5300 | 53.00% |
| CYP3A4 substrate | + | 0.6873 | 68.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.6931 | 69.31% |
| CYP2C9 inhibition | - | 0.8044 | 80.44% |
| CYP2C19 inhibition | - | 0.8805 | 88.05% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.9296 | 92.96% |
| CYP2C8 inhibition | + | 0.5065 | 50.65% |
| CYP inhibitory promiscuity | - | 0.9425 | 94.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | + | 0.5758 | 57.58% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4863 | 48.63% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7468 | 74.68% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7097 | 70.97% |
| Acute Oral Toxicity (c) | III | 0.3817 | 38.17% |
| Estrogen receptor binding | + | 0.6319 | 63.19% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | + | 0.5149 | 51.49% |
| Glucocorticoid receptor binding | + | 0.7250 | 72.50% |
| Aromatase binding | + | 0.6994 | 69.94% |
| PPAR gamma | + | 0.5577 | 55.77% |
| Honey bee toxicity | - | 0.6794 | 67.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.27% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.76% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.70% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.47% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.32% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.86% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.62% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.04% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.75% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.72% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.21% | 82.69% |
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compound!
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