(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxolane-3,4-diol
| Internal ID | 37b8bec5-fd06-4294-b7cf-3be65b7ebd89 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2S,3R,4S,5R)-2-(hydroxymethyl)-5-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxolane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O6/c1-22(2)11-16(27)12-23(3)18(22)6-5-14-9-15-10-25(14,23)8-7-24(15,4)31-21-20(29)19(28)17(13-26)30-21/h14-21,26-29H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,20-,21+,23-,24-,25+/m0/s1 |
| InChI Key | HECZBOLMTSIADD-QJQRZIARSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H42O6 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-(hydroxymethyl)-5-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxolane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/37e52910-87d4-11ee-9fce-61d26faf56a2.jpg "2D Structure of (2S,3R,4S,5R)-2-(hydroxymethyl)-5-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxolane-3,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8339 | 83.39% |
| Caco-2 | - | 0.7374 | 73.74% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6186 | 61.86% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | - | 0.8319 | 83.19% |
| P-glycoprotein inhibitior | - | 0.7296 | 72.96% |
| P-glycoprotein substrate | - | 0.7466 | 74.66% |
| CYP3A4 substrate | + | 0.6905 | 69.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.8105 | 81.05% |
| CYP2C9 inhibition | - | 0.7146 | 71.46% |
| CYP2C19 inhibition | - | 0.7986 | 79.86% |
| CYP2D6 inhibition | - | 0.9528 | 95.28% |
| CYP1A2 inhibition | - | 0.8420 | 84.20% |
| CYP2C8 inhibition | - | 0.6059 | 60.59% |
| CYP inhibitory promiscuity | - | 0.9121 | 91.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9223 | 92.23% |
| Skin irritation | - | 0.6504 | 65.04% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6673 | 66.73% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6574 | 65.74% |
| skin sensitisation | - | 0.9094 | 90.94% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8658 | 86.58% |
| Acute Oral Toxicity (c) | I | 0.4153 | 41.53% |
| Estrogen receptor binding | + | 0.6664 | 66.64% |
| Androgen receptor binding | + | 0.6070 | 60.70% |
| Thyroid receptor binding | + | 0.6438 | 64.38% |
| Glucocorticoid receptor binding | + | 0.6682 | 66.82% |
| Aromatase binding | + | 0.7374 | 73.74% |
| PPAR gamma | - | 0.4898 | 48.98% |
| Honey bee toxicity | - | 0.7044 | 70.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6146 | 61.46% |
| Fish aquatic toxicity | + | 0.9283 | 92.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.88% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.21% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.39% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.26% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.55% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.29% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.27% | 92.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.85% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.19% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.00% | 97.93% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 81.48% | 91.83% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.46% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.16% | 96.77% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.59% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.35% | 92.50% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.32% | 94.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.23% | 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 | 12151292 |
| LOTUS | LTS0106378 |
| wikiData | Q105026747 |