(1R,2R,4R,5S,9S,10R,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | db0e6aa5-1724-4af3-8e75-e254c4af5454 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1R,2R,4R,5S,9S,10R,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O10/c1-11-12-7-13(28)20-24(2)5-4-6-25(3,23(33)34)15(24)8-16(26(20,9-12)21(11)32)36-22-19(31)18(30)17(29)14(10-27)35-22/h12-22,27-32H,1,4-10H2,2-3H3,(H,33,34)/t12-,13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,24-,25-,26+/m0/s1 |
| InChI Key | OATBBQRDDARZFC-FYEKLSNFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40O10 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,5S,9S,10R,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/01a22a90-85b4-11ee-b85d-519cd4a66111.jpg "2D Structure of (1R,2R,4R,5S,9S,10R,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8210 | 82.10% |
| Caco-2 | - | 0.8083 | 80.83% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7127 | 71.27% |
| OATP2B1 inhibitior | - | 0.7226 | 72.26% |
| OATP1B1 inhibitior | + | 0.7801 | 78.01% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7422 | 74.22% |
| BSEP inhibitior | - | 0.6157 | 61.57% |
| P-glycoprotein inhibitior | - | 0.6646 | 66.46% |
| P-glycoprotein substrate | - | 0.7260 | 72.60% |
| CYP3A4 substrate | + | 0.6890 | 68.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.8642 | 86.42% |
| CYP2C9 inhibition | - | 0.8166 | 81.66% |
| CYP2C19 inhibition | - | 0.8382 | 83.82% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8055 | 80.55% |
| CYP2C8 inhibition | + | 0.4863 | 48.63% |
| CYP inhibitory promiscuity | - | 0.9264 | 92.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7498 | 74.98% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | + | 0.4897 | 48.97% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7717 | 77.17% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6101 | 61.01% |
| Acute Oral Toxicity (c) | I | 0.4346 | 43.46% |
| Estrogen receptor binding | + | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.6999 | 69.99% |
| Thyroid receptor binding | + | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | + | 0.5891 | 58.91% |
| Aromatase binding | + | 0.6967 | 69.67% |
| PPAR gamma | + | 0.6456 | 64.56% |
| Honey bee toxicity | - | 0.7323 | 73.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 97.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.55% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.15% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.16% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.58% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.96% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.40% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.76% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.47% | 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 | 162912433 |
| LOTUS | LTS0212638 |
| wikiData | Q105188798 |