[17-(5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 9b510432-fc21-4ed1-a6ca-af5c1b248a27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(CCC(C)C(=C)C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC(CCC(C)C(=C)C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C33H56O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h22-23,25-29H,1,11-20H2,2-10H3 |
| InChI Key | UHALFUGJNOPRFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O2 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 9.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e81f9260-8627-11ee-b551-15ec5876b0dd.jpg "2D Structure of [17-(5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6946 | 69.46% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6179 | 61.79% |
| OATP2B1 inhibitior | - | 0.7063 | 70.63% |
| OATP1B1 inhibitior | + | 0.8187 | 81.87% |
| OATP1B3 inhibitior | - | 0.7148 | 71.48% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7813 | 78.13% |
| P-glycoprotein inhibitior | + | 0.5747 | 57.47% |
| P-glycoprotein substrate | - | 0.7091 | 70.91% |
| CYP3A4 substrate | + | 0.7146 | 71.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7614 | 76.14% |
| CYP2C9 inhibition | - | 0.8955 | 89.55% |
| CYP2C19 inhibition | + | 0.6759 | 67.59% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.8873 | 88.73% |
| CYP2C8 inhibition | - | 0.6174 | 61.74% |
| CYP inhibitory promiscuity | - | 0.6792 | 67.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8947 | 89.47% |
| Skin irritation | + | 0.5227 | 52.27% |
| Skin corrosion | - | 0.9822 | 98.22% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3974 | 39.74% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.8379 | 83.79% |
| skin sensitisation | + | 0.6342 | 63.42% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.7714 | 77.14% |
| Estrogen receptor binding | + | 0.7301 | 73.01% |
| Androgen receptor binding | + | 0.7511 | 75.11% |
| Thyroid receptor binding | + | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.7408 | 74.08% |
| Aromatase binding | + | 0.7164 | 71.64% |
| PPAR gamma | + | 0.6433 | 64.33% |
| Honey bee toxicity | - | 0.6576 | 65.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.61% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.84% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.65% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.05% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.66% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.78% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.74% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.72% | 89.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.05% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.92% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.76% | 89.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.77% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.25% | 93.04% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.18% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.94% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.86% | 98.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.77% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.49% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.45% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| PubChem | 163009563 |
| LOTUS | LTS0084434 |
| wikiData | Q105272681 |