(2S)-2-[3-[2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-(sulfooxymethylidene)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoic acid
| Internal ID | 1946cc7d-4f0e-4648-8132-1f5c687efe11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Cheilanthane sesterterpenoids |
| IUPAC Name | (2S)-2-[3-[2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-(sulfooxymethylidene)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H47NO7S/c1-19(2)26(27(33)34)31-17-20(16-25(31)32)8-10-22-21(18-38-39(35,36)37)9-11-24-29(22,5)15-12-23-28(3,4)13-7-14-30(23,24)6/h16,18-19,22-24,26H,7-15,17H2,1-6H3,(H,33,34)(H,35,36,37)/b21-18+/t22-,23-,24-,26-,29+,30-/m0/s1 |
| InChI Key | PYLNOJGNKMCWPS-SEUBVADGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H47NO7S |
| Molecular Weight | 565.80 g/mol |
| Exact Mass | 565.30732401 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[3-[2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-(sulfooxymethylidene)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/96a81220-8542-11ee-8082-a5da1fcf0a09.jpg "2D Structure of (2S)-2-[3-[2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-(sulfooxymethylidene)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6940 | 69.40% |
| Caco-2 | - | 0.7778 | 77.78% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.4848 | 48.48% |
| OATP2B1 inhibitior | - | 0.7079 | 70.79% |
| OATP1B1 inhibitior | + | 0.8269 | 82.69% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9840 | 98.40% |
| P-glycoprotein inhibitior | + | 0.6953 | 69.53% |
| P-glycoprotein substrate | - | 0.5474 | 54.74% |
| CYP3A4 substrate | + | 0.6887 | 68.87% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.9044 | 90.44% |
| CYP3A4 inhibition | - | 0.8491 | 84.91% |
| CYP2C9 inhibition | - | 0.7078 | 70.78% |
| CYP2C19 inhibition | - | 0.6902 | 69.02% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | - | 0.7274 | 72.74% |
| CYP2C8 inhibition | + | 0.5263 | 52.63% |
| CYP inhibitory promiscuity | - | 0.6532 | 65.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5847 | 58.47% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9231 | 92.31% |
| Skin irritation | - | 0.7551 | 75.51% |
| Skin corrosion | - | 0.9018 | 90.18% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6357 | 63.57% |
| skin sensitisation | - | 0.8266 | 82.66% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7849 | 78.49% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.6750 | 67.50% |
| Androgen receptor binding | + | 0.6947 | 69.47% |
| Thyroid receptor binding | - | 0.5110 | 51.10% |
| Glucocorticoid receptor binding | + | 0.8062 | 80.62% |
| Aromatase binding | + | 0.6886 | 68.86% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8231 | 82.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.24% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.32% | 82.69% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.27% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.53% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.31% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.73% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.45% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.40% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.66% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.58% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.54% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.16% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.93% | 93.03% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.47% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.58% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 90683096 |
| LOTUS | LTS0093403 |
| wikiData | Q105216641 |