[(3S,3aR,4S,5R,7aR)-5-[(E)-5-(furan-3-yl)-2-methylpent-1-enyl]-3,4',7-trimethyl-5'-oxospiro[1,2,3,3a,5,7a-hexahydroindene-4,2'-furan]-3'-yl] hydrogen sulfate
| Internal ID | 0e8afdb5-d0e5-4215-88d6-1ab24de503de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(3S,3aR,4S,5R,7aR)-5-[(E)-5-(furan-3-yl)-2-methylpent-1-enyl]-3,4',7-trimethyl-5'-oxospiro[1,2,3,3a,5,7a-hexahydroindene-4,2'-furan]-3'-yl] hydrogen sulfate |
| SMILES (Canonical) | CC1CCC2C1C3(C(C=C2C)C=C(C)CCCC4=COC=C4)C(=C(C(=O)O3)C)OS(=O)(=O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@@H]1[C@@]3([C@@H](C=C2C)/C=C(\C)/CCCC4=COC=C4)C(=C(C(=O)O3)C)OS(=O)(=O)O |
| InChI | InChI=1S/C25H32O7S/c1-15(6-5-7-19-10-11-30-14-19)12-20-13-17(3)21-9-8-16(2)22(21)25(20)23(32-33(27,28)29)18(4)24(26)31-25/h10-14,16,20-22H,5-9H2,1-4H3,(H,27,28,29)/b15-12+/t16-,20+,21-,22+,25-/m0/s1 |
| InChI Key | PIUNXOVKXMTFLO-ZHBDJUTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7S |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.18687453 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,5R,7aR)-5-[(E)-5-(furan-3-yl)-2-methylpent-1-enyl]-3,4',7-trimethyl-5'-oxospiro[1,2,3,3a,5,7a-hexahydroindene-4,2'-furan]-3'-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/46c1e7b0-8595-11ee-a257-2588ff519fe6.jpg "2D Structure of [(3S,3aR,4S,5R,7aR)-5-[(E)-5-(furan-3-yl)-2-methylpent-1-enyl]-3,4',7-trimethyl-5'-oxospiro[1,2,3,3a,5,7a-hexahydroindene-4,2'-furan]-3'-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9504 | 95.04% |
| Caco-2 | - | 0.6458 | 64.58% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.4102 | 41.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7775 | 77.75% |
| OATP1B3 inhibitior | + | 0.9035 | 90.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7271 | 72.71% |
| BSEP inhibitior | + | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | + | 0.7963 | 79.63% |
| P-glycoprotein substrate | + | 0.5901 | 59.01% |
| CYP3A4 substrate | + | 0.7103 | 71.03% |
| CYP2C9 substrate | + | 0.6004 | 60.04% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.8123 | 81.23% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | - | 0.7533 | 75.33% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.6861 | 68.61% |
| CYP2C8 inhibition | + | 0.7363 | 73.63% |
| CYP inhibitory promiscuity | - | 0.7811 | 78.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5299 | 52.99% |
| Eye corrosion | - | 0.9674 | 96.74% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.7467 | 74.67% |
| Skin corrosion | - | 0.8823 | 88.23% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4820 | 48.20% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7043 | 70.43% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6285 | 62.85% |
| Acute Oral Toxicity (c) | III | 0.5789 | 57.89% |
| Estrogen receptor binding | + | 0.7400 | 74.00% |
| Androgen receptor binding | + | 0.7578 | 75.78% |
| Thyroid receptor binding | + | 0.5296 | 52.96% |
| Glucocorticoid receptor binding | + | 0.7542 | 75.42% |
| Aromatase binding | + | 0.5348 | 53.48% |
| PPAR gamma | + | 0.7746 | 77.46% |
| Honey bee toxicity | - | 0.7336 | 73.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 98.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.45% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.04% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.39% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.04% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.66% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.20% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.28% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.11% | 92.97% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.08% | 96.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.95% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.19% | 99.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.49% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.48% | 96.38% |
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 | 10838319 |
| LOTUS | LTS0264899 |
| wikiData | Q105209727 |