(3S,3aR)-5-[(E)-5-(furan-3-yl)-2-methylpent-1-enyl]-5'-hydroxy-3,4',7-trimethylspiro[1,2,3,3a,5,7a-hexahydroindene-4,2'-furan]-3'-one
| Internal ID | 76a2c1e7-c7c5-4b7d-9017-4ec890dcae9a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,3aR)-5-[(E)-5-(furan-3-yl)-2-methylpent-1-enyl]-5'-hydroxy-3,4',7-trimethylspiro[1,2,3,3a,5,7a-hexahydroindene-4,2'-furan]-3'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O4/c1-15(6-5-7-19-10-11-28-14-19)12-20-13-17(3)21-9-8-16(2)22(21)25(20)23(26)18(4)24(27)29-25/h10-14,16,20-22,27H,5-9H2,1-4H3/b15-12+/t16-,20?,21?,22+,25?/m0/s1 |
| InChI Key | JDFBYLNNSHFGOV-YPIMFPMWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O4 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,3aR)-5-[(E)-5-(furan-3-yl)-2-methylpent-1-enyl]-5'-hydroxy-3,4',7-trimethylspiro[1,2,3,3a,5,7a-hexahydroindene-4,2'-furan]-3'-one](https://plantaedb.com/storage/docs/compounds/2023/11/31eba5c0-86c1-11ee-9147-0ff0691b6729.jpg "2D Structure of (3S,3aR)-5-[(E)-5-(furan-3-yl)-2-methylpent-1-enyl]-5'-hydroxy-3,4',7-trimethylspiro[1,2,3,3a,5,7a-hexahydroindene-4,2'-furan]-3'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.4920 | 49.20% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5464 | 54.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7186 | 71.86% |
| OATP1B3 inhibitior | + | 0.8654 | 86.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | + | 0.7334 | 73.34% |
| P-glycoprotein substrate | + | 0.5661 | 56.61% |
| CYP3A4 substrate | + | 0.6934 | 69.34% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8498 | 84.98% |
| CYP3A4 inhibition | - | 0.5097 | 50.97% |
| CYP2C9 inhibition | - | 0.8074 | 80.74% |
| CYP2C19 inhibition | - | 0.8220 | 82.20% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | + | 0.6229 | 62.29% |
| CYP2C8 inhibition | + | 0.7200 | 72.00% |
| CYP inhibitory promiscuity | - | 0.7522 | 75.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.3888 | 38.88% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | + | 0.5145 | 51.45% |
| Skin corrosion | - | 0.8549 | 85.49% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5062 | 50.62% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7218 | 72.18% |
| skin sensitisation | - | 0.6878 | 68.78% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6913 | 69.13% |
| Acute Oral Toxicity (c) | III | 0.5043 | 50.43% |
| Estrogen receptor binding | + | 0.7518 | 75.18% |
| Androgen receptor binding | + | 0.7314 | 73.14% |
| Thyroid receptor binding | + | 0.5810 | 58.10% |
| Glucocorticoid receptor binding | + | 0.8173 | 81.73% |
| Aromatase binding | + | 0.5373 | 53.73% |
| PPAR gamma | + | 0.8107 | 81.07% |
| Honey bee toxicity | - | 0.7958 | 79.58% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 98.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.64% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.71% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.35% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.18% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.02% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.19% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.33% | 97.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.48% | 95.89% |
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 | 5387640 |
| LOTUS | LTS0178387 |
| wikiData | Q105125418 |