(2S,3S,4R,5R,6S)-2-[[(4aR,7S,8R,8aS)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | cc8f31bb-cc9e-4340-bf31-8f5fdea6d1bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2S,3S,4R,5R,6S)-2-[[(4aR,7S,8R,8aS)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H44O8/c1-16-7-11-26(15-33-24-23(32)22(31)21(30)19(14-29)34-24)17(2)5-4-6-20(26)25(16,3)10-8-18(13-28)9-12-27/h5,9,16,19-24,27-32H,4,6-8,10-15H2,1-3H3/b18-9-/t16-,19-,20-,21-,22+,23-,24-,25+,26-/m0/s1 |
| InChI Key | NRZBODCTCGUFOH-BVUWXBLFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H44O8 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6S)-2-[[(4aR,7S,8R,8aS)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6d404de0-8620-11ee-98f8-173421b47cac.jpg "2D Structure of (2S,3S,4R,5R,6S)-2-[[(4aR,7S,8R,8aS)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5741 | 57.41% |
| Caco-2 | - | 0.7821 | 78.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7294 | 72.94% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8698 | 86.98% |
| OATP1B3 inhibitior | + | 0.7970 | 79.70% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.4572 | 45.72% |
| P-glycoprotein inhibitior | - | 0.6158 | 61.58% |
| P-glycoprotein substrate | - | 0.7083 | 70.83% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.8941 | 89.41% |
| CYP2C19 inhibition | - | 0.8407 | 84.07% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.8016 | 80.16% |
| CYP2C8 inhibition | + | 0.6018 | 60.18% |
| CYP inhibitory promiscuity | - | 0.9034 | 90.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7083 | 70.83% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | - | 0.6659 | 66.59% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.7024 | 70.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8189 | 81.89% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9115 | 91.15% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.5669 | 56.69% |
| Estrogen receptor binding | + | 0.7273 | 72.73% |
| Androgen receptor binding | + | 0.6619 | 66.19% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6450 | 64.50% |
| Aromatase binding | + | 0.6825 | 68.25% |
| PPAR gamma | + | 0.5641 | 56.41% |
| Honey bee toxicity | - | 0.7813 | 78.13% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9279 | 92.79% |
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 | 98.33% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.70% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.01% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.02% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.67% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.83% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.46% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.61% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.34% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.98% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.75% | 96.00% |
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 | 163054564 |
| LOTUS | LTS0274808 |
| wikiData | Q105184922 |