[(5aS,5bR,7aS,11aS,11bR,13S,13aR)-2,5b,8,8,11a,13a-hexamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate
| Internal ID | 0b1f96eb-4f38-4f69-a169-476919a8843b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(5aS,5bR,7aS,11aS,11bR,13S,13aR)-2,5b,8,8,11a,13a-hexamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5=CN(C=C5C=C4)C)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@@]1(C5=CN(C=C5C=C4)C)C)C)(C)C)C |
| InChI | InChI=1S/C28H41NO2/c1-18(30)31-24-15-23-26(4)13-8-12-25(2,3)21(26)11-14-27(23,5)22-10-9-19-16-29(7)17-20(19)28(22,24)6/h9-10,16-17,21-24H,8,11-15H2,1-7H3/t21-,22-,23+,24-,26-,27-,28-/m0/s1 |
| InChI Key | IYASUOJSBNTBFH-SKNBCFTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H41NO2 |
| Molecular Weight | 423.60 g/mol |
| Exact Mass | 423.313729551 g/mol |
| Topological Polar Surface Area (TPSA) | 31.20 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(5aS,5bR,7aS,11aS,11bR,13S,13aR)-2,5b,8,8,11a,13a-hexamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1fda69d0-85bb-11ee-a543-41bad7088eef.jpg "2D Structure of [(5aS,5bR,7aS,11aS,11bR,13S,13aR)-2,5b,8,8,11a,13a-hexamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.6164 | 61.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5354 | 53.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8541 | 85.41% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9280 | 92.80% |
| P-glycoprotein inhibitior | + | 0.7747 | 77.47% |
| P-glycoprotein substrate | - | 0.6532 | 65.32% |
| CYP3A4 substrate | + | 0.7216 | 72.16% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | + | 0.7658 | 76.58% |
| CYP2C9 inhibition | - | 0.7398 | 73.98% |
| CYP2C19 inhibition | + | 0.6534 | 65.34% |
| CYP2D6 inhibition | - | 0.6462 | 64.62% |
| CYP1A2 inhibition | - | 0.5872 | 58.72% |
| CYP2C8 inhibition | - | 0.6293 | 62.93% |
| CYP inhibitory promiscuity | + | 0.6860 | 68.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5073 | 50.73% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9554 | 95.54% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.6491 | 64.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9326 | 93.26% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7301 | 73.01% |
| skin sensitisation | - | 0.8256 | 82.56% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6046 | 60.46% |
| Acute Oral Toxicity (c) | III | 0.6098 | 60.98% |
| Estrogen receptor binding | + | 0.8584 | 85.84% |
| Androgen receptor binding | + | 0.5865 | 58.65% |
| Thyroid receptor binding | + | 0.7072 | 70.72% |
| Glucocorticoid receptor binding | + | 0.7907 | 79.07% |
| Aromatase binding | + | 0.8083 | 80.83% |
| PPAR gamma | + | 0.7192 | 71.92% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9793 | 97.93% |
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 | 98.65% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.57% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.59% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.69% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.85% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162873682 |
| LOTUS | LTS0148918 |
| wikiData | Q105122615 |