[4-hydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptan-3-yl] acetate
| Internal ID | 58004781-40f2-4281-9429-35b34efa83c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [4-hydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O4/c1-19(2)20(3)28(36)29(37-22(5)34)21(4)23-13-17-33(10)25-11-12-26-30(6,7)27(35)15-16-31(26,8)24(25)14-18-32(23,33)9/h19,21,23,26-29,35-36H,3,11-18H2,1-2,4-10H3 |
| InChI Key | FCOMGKKGSLAJCY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O4 |
| Molecular Weight | 514.80 g/mol |
| Exact Mass | 514.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 7.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/867b1cd0-853e-11ee-99eb-01c69f1878d0.jpg "2D Structure of [4-hydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.6216 | 62.16% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8428 | 84.28% |
| OATP2B1 inhibitior | - | 0.7098 | 70.98% |
| OATP1B1 inhibitior | + | 0.8230 | 82.30% |
| OATP1B3 inhibitior | - | 0.4467 | 44.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein inhibitior | + | 0.6098 | 60.98% |
| P-glycoprotein substrate | - | 0.6255 | 62.55% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8249 | 82.49% |
| CYP2C9 inhibition | - | 0.8067 | 80.67% |
| CYP2C19 inhibition | - | 0.8463 | 84.63% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.8055 | 80.55% |
| CYP2C8 inhibition | + | 0.6066 | 60.66% |
| CYP inhibitory promiscuity | - | 0.8996 | 89.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6572 | 65.72% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | + | 0.6704 | 67.04% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7108 | 71.08% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5396 | 53.96% |
| Estrogen receptor binding | + | 0.6670 | 66.70% |
| Androgen receptor binding | + | 0.7553 | 75.53% |
| Thyroid receptor binding | + | 0.5604 | 56.04% |
| Glucocorticoid receptor binding | + | 0.7708 | 77.08% |
| Aromatase binding | + | 0.7152 | 71.52% |
| PPAR gamma | + | 0.6122 | 61.22% |
| Honey bee toxicity | - | 0.6266 | 62.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 98.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.55% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 91.18% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.75% | 92.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.38% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.19% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.16% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.32% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.57% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.88% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.83% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.39% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.86% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.36% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.32% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.04% | 97.50% |
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 | 14167298 |
| LOTUS | LTS0192137 |
| wikiData | Q103818884 |