[(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate
| Internal ID | e2d0a3c5-42ae-4bce-9633-86e044931f7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Cheilanthane sesterterpenoids |
| IUPAC Name | [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O9S/c1-24(2)12-7-13-26(4)19(24)11-14-25(3)18(17(8-9-20(25)26)16-35-37(30,31)32)10-15-27(29)21(28)22(33-5)36-23(27)34-6/h16,18-23,28-29H,7-15H2,1-6H3,(H,30,31,32)/b17-16+/t18-,19-,20-,21-,22+,23-,25+,26-,27-/m0/s1 |
| InChI Key | PHHRKQMKVGJXSM-KTHJOEBDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H46O9S |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.28625421 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/acf9ed40-84dd-11ee-ab8d-a577f93e3fdf.jpg "2D Structure of [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9378 | 93.78% |
| Caco-2 | - | 0.7488 | 74.88% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4194 | 41.94% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5810 | 58.10% |
| P-glycoprotein inhibitior | + | 0.5832 | 58.32% |
| P-glycoprotein substrate | - | 0.6239 | 62.39% |
| CYP3A4 substrate | + | 0.6989 | 69.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.6471 | 64.71% |
| CYP2C9 inhibition | - | 0.7260 | 72.60% |
| CYP2C19 inhibition | - | 0.6830 | 68.30% |
| CYP2D6 inhibition | - | 0.8661 | 86.61% |
| CYP1A2 inhibition | - | 0.7091 | 70.91% |
| CYP2C8 inhibition | + | 0.5784 | 57.84% |
| CYP inhibitory promiscuity | - | 0.7984 | 79.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9345 | 93.45% |
| Skin irritation | - | 0.7494 | 74.94% |
| Skin corrosion | - | 0.8953 | 89.53% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6071 | 60.71% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6726 | 67.26% |
| skin sensitisation | - | 0.8346 | 83.46% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6528 | 65.28% |
| Acute Oral Toxicity (c) | III | 0.5355 | 53.55% |
| Estrogen receptor binding | + | 0.6934 | 69.34% |
| Androgen receptor binding | + | 0.7026 | 70.26% |
| Thyroid receptor binding | - | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | + | 0.7166 | 71.66% |
| Aromatase binding | + | 0.7280 | 72.80% |
| PPAR gamma | + | 0.5493 | 54.93% |
| Honey bee toxicity | - | 0.7915 | 79.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.55% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.71% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.81% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.38% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.92% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.65% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.63% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.26% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.16% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.95% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.19% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.68% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.32% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.42% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
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 | 53484122 |
| LOTUS | LTS0136659 |
| wikiData | Q105208953 |