(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-5-propan-2-yl-3,6-dihydro-1,2-dioxin-3-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 5f400680-151d-4c91-b6eb-7612f703fc0a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-5-propan-2-yl-3,6-dihydro-1,2-dioxin-3-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C1=CC(OOC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H]5C=C(COO5)C(C)C |
| InChI | InChI=1S/C28H44O3/c1-17(2)19-14-26(31-30-16-19)18(3)23-8-9-24-22-7-6-20-15-21(29)10-12-27(20,4)25(22)11-13-28(23,24)5/h6,14,17-18,21-26,29H,7-13,15-16H2,1-5H3/t18-,21-,22-,23+,24-,25-,26-,27-,28+/m0/s1 |
| InChI Key | ZZGAJQHPTXIJPH-AERJHYKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-5-propan-2-yl-3,6-dihydro-1,2-dioxin-3-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0c3d8450-859f-11ee-a8da-a358c1a06b9b.jpg "2D Structure of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-5-propan-2-yl-3,6-dihydro-1,2-dioxin-3-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.5162 | 51.62% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6943 | 69.43% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9652 | 96.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8465 | 84.65% |
| P-glycoprotein inhibitior | + | 0.6331 | 63.31% |
| P-glycoprotein substrate | + | 0.6775 | 67.75% |
| CYP3A4 substrate | + | 0.7317 | 73.17% |
| CYP2C9 substrate | - | 0.6262 | 62.62% |
| CYP2D6 substrate | - | 0.6929 | 69.29% |
| CYP3A4 inhibition | - | 0.7547 | 75.47% |
| CYP2C9 inhibition | - | 0.8581 | 85.81% |
| CYP2C19 inhibition | - | 0.8931 | 89.31% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.8395 | 83.95% |
| CYP2C8 inhibition | + | 0.5974 | 59.74% |
| CYP inhibitory promiscuity | - | 0.9081 | 90.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5750 | 57.50% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | - | 0.6713 | 67.13% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7644 | 76.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3967 | 39.67% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7160 | 71.60% |
| skin sensitisation | - | 0.6990 | 69.90% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8255 | 82.55% |
| Acute Oral Toxicity (c) | III | 0.4411 | 44.11% |
| Estrogen receptor binding | + | 0.8271 | 82.71% |
| Androgen receptor binding | + | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.5788 | 57.88% |
| Glucocorticoid receptor binding | + | 0.7720 | 77.20% |
| Aromatase binding | - | 0.5063 | 50.63% |
| PPAR gamma | + | 0.5917 | 59.17% |
| Honey bee toxicity | - | 0.7206 | 72.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9501 | 95.01% |
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 | 95.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.84% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.07% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.09% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.51% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.70% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.90% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.59% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.51% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.46% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.56% | 98.46% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.06% | 92.88% |
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 | 101423987 |
| LOTUS | LTS0059933 |
| wikiData | Q105386782 |