[2-[2-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate
| Internal ID | a89c5e80-2dd9-4d40-9e5f-031a6f0b095a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [2-[2-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5S/c1-19-7-5-10-23-24(19,3)14-11-20(2)25(23,4)15-12-21(18-30-31(26,27)28)8-6-9-22-13-16-29-17-22/h13,16-17,20-21,23H,1,5-12,14-15,18H2,2-4H3,(H,26,27,28)/t20-,21?,23+,24-,25+/m1/s1 |
| InChI Key | GECWLGFHCIMZFT-PXRUXONHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H40O5S |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25964555 g/mol |
| Topological Polar Surface Area (TPSA) | 85.10 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [2-[2-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/8e815cc0-8190-11ee-8dd1-85a3df6df189.jpg "2D Structure of [2-[2-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.6615 | 66.15% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4187 | 41.87% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.7403 | 74.03% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.8433 | 84.33% |
| OCT2 inhibitior | - | 0.7771 | 77.71% |
| BSEP inhibitior | + | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | + | 0.6140 | 61.40% |
| P-glycoprotein substrate | - | 0.5136 | 51.36% |
| CYP3A4 substrate | + | 0.6974 | 69.74% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.5941 | 59.41% |
| CYP2C9 inhibition | - | 0.7178 | 71.78% |
| CYP2C19 inhibition | - | 0.6698 | 66.98% |
| CYP2D6 inhibition | - | 0.8603 | 86.03% |
| CYP1A2 inhibition | - | 0.7063 | 70.63% |
| CYP2C8 inhibition | + | 0.6090 | 60.90% |
| CYP inhibitory promiscuity | + | 0.5143 | 51.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.9293 | 92.93% |
| Skin irritation | - | 0.7502 | 75.02% |
| Skin corrosion | - | 0.8719 | 87.19% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8637 | 86.37% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6358 | 63.58% |
| skin sensitisation | - | 0.7840 | 78.40% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5913 | 59.13% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7683 | 76.83% |
| Acute Oral Toxicity (c) | III | 0.6108 | 61.08% |
| Estrogen receptor binding | + | 0.8967 | 89.67% |
| Androgen receptor binding | + | 0.6014 | 60.14% |
| Thyroid receptor binding | + | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | + | 0.7249 | 72.49% |
| Aromatase binding | + | 0.7079 | 70.79% |
| PPAR gamma | + | 0.6202 | 62.02% |
| Honey bee toxicity | - | 0.7847 | 78.47% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 96.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.05% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.54% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.49% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.64% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.98% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.62% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.40% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.29% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.13% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.04% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.87% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.28% | 93.56% |
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 | 10528523 |
| LOTUS | LTS0134960 |
| wikiData | Q105007086 |