[3,7-dihydroxy-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 5dd694ac-80a8-4254-96a2-2e1d8badf079 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | [3,7-dihydroxy-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O4/c1-17(2)19(4)31(7)16-26(31)18(3)23-9-10-24-29-25(15-28(32(23,24)8)36-20(5)33)30(6)12-11-22(34)13-21(30)14-27(29)35/h14,17-19,22-29,34-35H,9-13,15-16H2,1-8H3 |
| InChI Key | CUYULTOZWPGDFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O4 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3,7-dihydroxy-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/83f7f370-874b-11ee-9e32-3b7a47bccd84.jpg "2D Structure of [3,7-dihydroxy-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.6408 | 64.08% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8575 | 85.75% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8608 | 86.08% |
| OATP1B3 inhibitior | - | 0.2965 | 29.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.7985 | 79.85% |
| P-glycoprotein inhibitior | + | 0.6623 | 66.23% |
| P-glycoprotein substrate | + | 0.5112 | 51.12% |
| CYP3A4 substrate | + | 0.7092 | 70.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8554 | 85.54% |
| CYP2C9 inhibition | - | 0.8011 | 80.11% |
| CYP2C19 inhibition | - | 0.8987 | 89.87% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.7646 | 76.46% |
| CYP2C8 inhibition | + | 0.6661 | 66.61% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6271 | 62.71% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | + | 0.6433 | 64.33% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.5414 | 54.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4839 | 48.39% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5008 | 50.08% |
| skin sensitisation | - | 0.6488 | 64.88% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.6587 | 65.87% |
| Estrogen receptor binding | + | 0.7044 | 70.44% |
| Androgen receptor binding | + | 0.6601 | 66.01% |
| Thyroid receptor binding | - | 0.5090 | 50.90% |
| Glucocorticoid receptor binding | + | 0.6562 | 65.62% |
| Aromatase binding | + | 0.6157 | 61.57% |
| PPAR gamma | + | 0.6356 | 63.56% |
| Honey bee toxicity | - | 0.6113 | 61.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.86% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.41% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 85.45% | 97.53% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.31% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.60% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.12% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.95% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.23% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.19% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.40% | 99.17% |
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 | 22297625 |
| LOTUS | LTS0047830 |
| wikiData | Q104970592 |