(1S,4aS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-1-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,8,10,10a-hexahydro-3H-phenanthrene-2,9-dione
| Internal ID | 94ff1442-67f2-4b5e-8885-d9a787fe53bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1S,4aS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-1-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,8,10,10a-hexahydro-3H-phenanthrene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O8/c1-5-24(2)8-6-15-14(11-24)16(28)10-18-25(15,3)9-7-19(29)26(18,4)13-33-23-22(32)21(31)20(30)17(12-27)34-23/h5,17-18,20-23,27,30-32H,1,6-13H2,2-4H3/t17-,18-,20+,21-,22+,23-,24+,25-,26-/m1/s1 |
| InChI Key | BROBSTBTAMPIKU-FRTMAVDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O8 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-1-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,8,10,10a-hexahydro-3H-phenanthrene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/45ba7130-84b5-11ee-b570-43bb48bec6c4.jpg "2D Structure of (1S,4aS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-1-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,8,10,10a-hexahydro-3H-phenanthrene-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6830 | 68.30% |
| Caco-2 | - | 0.7453 | 74.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8378 | 83.78% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | - | 0.2891 | 28.91% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.5048 | 50.48% |
| BSEP inhibitior | + | 0.5562 | 55.62% |
| P-glycoprotein inhibitior | - | 0.5120 | 51.20% |
| P-glycoprotein substrate | - | 0.8119 | 81.19% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.7956 | 79.56% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.7904 | 79.04% |
| CYP2C9 inhibition | - | 0.8799 | 87.99% |
| CYP2C19 inhibition | - | 0.8635 | 86.35% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.7910 | 79.10% |
| CYP2C8 inhibition | + | 0.4566 | 45.66% |
| CYP inhibitory promiscuity | - | 0.9470 | 94.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7024 | 70.24% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9570 | 95.70% |
| Skin irritation | - | 0.5704 | 57.04% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3958 | 39.58% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7189 | 71.89% |
| skin sensitisation | - | 0.9125 | 91.25% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6524 | 65.24% |
| Acute Oral Toxicity (c) | III | 0.7202 | 72.02% |
| Estrogen receptor binding | + | 0.6627 | 66.27% |
| Androgen receptor binding | + | 0.6677 | 66.77% |
| Thyroid receptor binding | - | 0.4934 | 49.34% |
| Glucocorticoid receptor binding | + | 0.7297 | 72.97% |
| Aromatase binding | + | 0.7359 | 73.59% |
| PPAR gamma | + | 0.5460 | 54.60% |
| Honey bee toxicity | - | 0.6772 | 67.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.87% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.37% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.81% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.25% | 91.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.14% | 95.83% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.39% | 93.04% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.94% | 98.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.57% | 96.61% |
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 | 163046887 |
| LOTUS | LTS0119376 |
| wikiData | Q104944939 |