[4-[5-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]-2,3-dimethylbutan-2-yl] acetate
| Internal ID | d02b6df0-f231-43a6-a654-545527c3f28c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids |
| IUPAC Name | [4-[5-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]-2,3-dimethylbutan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O7/c1-18(28(3,4)37-19(2)33)15-26-31(7,39-32(8,36)38-26)27-25(35)17-24-22-10-9-20-16-21(34)11-13-29(20,5)23(22)12-14-30(24,27)6/h18,20-27,34-36H,9-17H2,1-8H3 |
| InChI Key | DKNVCYVMINDZKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O7 |
| Molecular Weight | 550.80 g/mol |
| Exact Mass | 550.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [4-[5-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]-2,3-dimethylbutan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c2f2a0b0-86d4-11ee-81af-c98948e762b0.jpg "2D Structure of [4-[5-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]-2,3-dimethylbutan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.7561 | 75.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7989 | 79.89% |
| OATP2B1 inhibitior | - | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.8117 | 81.17% |
| OATP1B3 inhibitior | - | 0.2571 | 25.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9037 | 90.37% |
| BSEP inhibitior | + | 0.6213 | 62.13% |
| P-glycoprotein inhibitior | + | 0.6426 | 64.26% |
| P-glycoprotein substrate | + | 0.5969 | 59.69% |
| CYP3A4 substrate | + | 0.7446 | 74.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8239 | 82.39% |
| CYP3A4 inhibition | - | 0.6738 | 67.38% |
| CYP2C9 inhibition | - | 0.7733 | 77.33% |
| CYP2C19 inhibition | - | 0.7753 | 77.53% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.8695 | 86.95% |
| CYP2C8 inhibition | + | 0.4436 | 44.36% |
| CYP inhibitory promiscuity | - | 0.8410 | 84.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5527 | 55.27% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | - | 0.6119 | 61.19% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3671 | 36.71% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5165 | 51.65% |
| skin sensitisation | - | 0.8806 | 88.06% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6340 | 63.40% |
| Acute Oral Toxicity (c) | I | 0.6030 | 60.30% |
| Estrogen receptor binding | + | 0.6154 | 61.54% |
| Androgen receptor binding | + | 0.7407 | 74.07% |
| Thyroid receptor binding | - | 0.5128 | 51.28% |
| Glucocorticoid receptor binding | + | 0.6470 | 64.70% |
| Aromatase binding | + | 0.7315 | 73.15% |
| PPAR gamma | + | 0.5682 | 56.82% |
| Honey bee toxicity | - | 0.6193 | 61.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.72% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.04% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 92.55% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 91.11% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.02% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.76% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.22% | 98.05% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.19% | 89.05% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.82% | 82.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.77% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.66% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.66% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.97% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.89% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.22% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.21% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.25% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.83% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.62% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.53% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.74% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.63% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.03% | 89.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.93% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.16% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.91% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.58% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.55% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85164436 |
| LOTUS | LTS0252558 |
| wikiData | Q104983490 |