[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-methylidene-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | ae49b649-0625-4fe5-b261-4c54af4af8c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-methylidene-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O13/c1-14-10-32-8-5-19-30(2,6-4-7-31(19,3)29(41)45-28-26(40)24(38)22(36)18(13-34)44-28)20(32)9-16(15(14)11-32)42-27-25(39)23(37)21(35)17(12-33)43-27/h15-28,33-40H,1,4-13H2,2-3H3 |
| InChI Key | PULGNYAZZAVYNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O13 |
| Molecular Weight | 642.70 g/mol |
| Exact Mass | 642.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.91 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-methylidene-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4cd543a0-8545-11ee-ab04-31c27bb145fa.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-methylidene-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6491 | 64.91% |
| Caco-2 | - | 0.8773 | 87.73% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.7587 | 75.87% |
| OATP2B1 inhibitior | - | 0.5850 | 58.50% |
| OATP1B1 inhibitior | + | 0.8353 | 83.53% |
| OATP1B3 inhibitior | + | 0.8889 | 88.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7596 | 75.96% |
| BSEP inhibitior | - | 0.7683 | 76.83% |
| P-glycoprotein inhibitior | + | 0.6041 | 60.41% |
| P-glycoprotein substrate | - | 0.7373 | 73.73% |
| CYP3A4 substrate | + | 0.7034 | 70.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.9600 | 96.00% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.8658 | 86.58% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.8532 | 85.32% |
| CYP2C8 inhibition | + | 0.4715 | 47.15% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7066 | 70.66% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9227 | 92.27% |
| Skin irritation | - | 0.6009 | 60.09% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7333 | 73.33% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.8952 | 89.52% |
| skin sensitisation | - | 0.8974 | 89.74% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6478 | 64.78% |
| Acute Oral Toxicity (c) | I | 0.4494 | 44.94% |
| Estrogen receptor binding | + | 0.6810 | 68.10% |
| Androgen receptor binding | + | 0.6757 | 67.57% |
| Thyroid receptor binding | - | 0.5572 | 55.72% |
| Glucocorticoid receptor binding | + | 0.5535 | 55.35% |
| Aromatase binding | + | 0.6153 | 61.53% |
| PPAR gamma | + | 0.6314 | 63.14% |
| Honey bee toxicity | - | 0.7598 | 75.98% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.49% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.19% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.65% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.54% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.05% | 98.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.39% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.66% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.02% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.74% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.19% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.16% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85324452 |
| LOTUS | LTS0233636 |
| wikiData | Q105215145 |