[17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | cde701a1-82f9-466c-b0a4-043127947e07 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O3/c1-21(2)10-9-11-23(20-33)24-14-18-32(8)26-12-13-27-29(4,5)28(35-22(3)34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,23-24,27-28,33H,9,11-20H2,1-8H3 |
| InChI Key | HARWQRYVMOWQIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/34c138a0-7f47-11ee-9067-8b9de5b96610.jpg "2D Structure of [17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.5951 | 59.51% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8853 | 88.53% |
| OATP2B1 inhibitior | - | 0.7185 | 71.85% |
| OATP1B1 inhibitior | - | 0.5429 | 54.29% |
| OATP1B3 inhibitior | + | 0.8038 | 80.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9734 | 97.34% |
| P-glycoprotein inhibitior | + | 0.6285 | 62.85% |
| P-glycoprotein substrate | - | 0.6827 | 68.27% |
| CYP3A4 substrate | + | 0.6788 | 67.88% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.8668 | 86.68% |
| CYP2C9 inhibition | - | 0.6789 | 67.89% |
| CYP2C19 inhibition | - | 0.7898 | 78.98% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | + | 0.4706 | 47.06% |
| CYP inhibitory promiscuity | - | 0.6909 | 69.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5741 | 57.41% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | - | 0.5360 | 53.60% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.6764 | 67.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6875 | 68.75% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7366 | 73.66% |
| skin sensitisation | - | 0.7920 | 79.20% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6166 | 61.66% |
| Acute Oral Toxicity (c) | III | 0.7636 | 76.36% |
| Estrogen receptor binding | + | 0.7889 | 78.89% |
| Androgen receptor binding | + | 0.7812 | 78.12% |
| Thyroid receptor binding | + | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | + | 0.7927 | 79.27% |
| Aromatase binding | + | 0.7585 | 75.85% |
| PPAR gamma | + | 0.6861 | 68.61% |
| Honey bee toxicity | - | 0.7334 | 73.34% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7155 | 71.55% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 97.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.19% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.97% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.65% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.15% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.40% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.11% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.39% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.16% | 94.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.23% | 97.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.94% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.41% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.37% | 92.62% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.10% | 92.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.02% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.61% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.30% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.25% | 92.94% |
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 | 162979600 |
| LOTUS | LTS0121415 |
| wikiData | Q104167660 |