[(2S)-2,3-diacetyloxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate
| Internal ID | ba91aea5-74b7-4601-ae3b-bb0ee9369a6f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [(2S)-2,3-diacetyloxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | CC1CCC2(C3CCCC(C3=CCC2(C1C(=O)OCC(COC(=O)C)OC(=O)C)C)(C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]3CCCC(C3=CC[C@@]2([C@H]1C(=O)OC[C@H](COC(=O)C)OC(=O)C)C)(C)C)C |
| InChI | InChI=1S/C27H42O6/c1-17-10-13-26(6)22-9-8-12-25(4,5)21(22)11-14-27(26,7)23(17)24(30)32-16-20(33-19(3)29)15-31-18(2)28/h11,17,20,22-23H,8-10,12-16H2,1-7H3/t17-,20+,22+,23-,26-,27-/m1/s1 |
| InChI Key | MJBRTJPUYWTKEQ-GNXLMVSSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2S)-2,3-diacetyloxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/01841480-852c-11ee-8a5a-4108dfbb55b8.jpg "2D Structure of [(2S)-2,3-diacetyloxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.5587 | 55.87% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8202 | 82.02% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.8333 | 83.33% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9488 | 94.88% |
| P-glycoprotein inhibitior | + | 0.7538 | 75.38% |
| P-glycoprotein substrate | - | 0.6960 | 69.60% |
| CYP3A4 substrate | + | 0.6405 | 64.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8602 | 86.02% |
| CYP2C9 inhibition | - | 0.7541 | 75.41% |
| CYP2C19 inhibition | - | 0.7544 | 75.44% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.8529 | 85.29% |
| CYP2C8 inhibition | + | 0.4776 | 47.76% |
| CYP inhibitory promiscuity | - | 0.6974 | 69.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5136 | 51.36% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.7268 | 72.68% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5360 | 53.60% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5291 | 52.91% |
| skin sensitisation | - | 0.7492 | 74.92% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6469 | 64.69% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6999 | 69.99% |
| Acute Oral Toxicity (c) | III | 0.5018 | 50.18% |
| Estrogen receptor binding | + | 0.7520 | 75.20% |
| Androgen receptor binding | + | 0.7066 | 70.66% |
| Thyroid receptor binding | + | 0.6204 | 62.04% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | + | 0.7220 | 72.20% |
| PPAR gamma | + | 0.5676 | 56.76% |
| Honey bee toxicity | - | 0.7434 | 74.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 | 98.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.84% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.65% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.08% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.00% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.47% | 89.05% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.43% | 92.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.26% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.65% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.20% | 83.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.10% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21574737 |
| LOTUS | LTS0200032 |
| wikiData | Q105165332 |