2-(Hydroxymethyl)-6-[3-(hydroxymethyl)-5-[1,2,5-trimethyl-4a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enoxy]oxane-3,4,5-triol
| Internal ID | c8b12d54-c76d-412c-90fe-48f20a5d4601 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[3-(hydroxymethyl)-5-[1,2,5-trimethyl-4a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(=CCOC3C(C(C(C(O3)CO)O)O)O)CO)CCC=C2C)COC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC(=CCOC3C(C(C(C(O3)CO)O)O)O)CO)CCC=C2C)COC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C32H54O13/c1-17-7-11-32(16-43-30-28(41)26(39)24(37)21(15-35)45-30)18(2)5-4-6-22(32)31(17,3)10-8-19(13-33)9-12-42-29-27(40)25(38)23(36)20(14-34)44-29/h5,9,17,20-30,33-41H,4,6-8,10-16H2,1-3H3 |
| InChI Key | MKMAHELGRJTPPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O13 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.35644177 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.90 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[3-(hydroxymethyl)-5-[1,2,5-trimethyl-4a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d7417640-8635-11ee-b3a6-e5db3ddc0d82.jpg "2D Structure of 2-(Hydroxymethyl)-6-[3-(hydroxymethyl)-5-[1,2,5-trimethyl-4a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8749 | 87.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7446 | 74.46% |
| OATP2B1 inhibitior | - | 0.7234 | 72.34% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | - | 0.2364 | 23.64% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7023 | 70.23% |
| P-glycoprotein inhibitior | + | 0.6278 | 62.78% |
| P-glycoprotein substrate | - | 0.6969 | 69.69% |
| CYP3A4 substrate | + | 0.6735 | 67.35% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9621 | 96.21% |
| CYP2C9 inhibition | - | 0.9167 | 91.67% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.8671 | 86.71% |
| CYP2C8 inhibition | + | 0.6329 | 63.29% |
| CYP inhibitory promiscuity | - | 0.9308 | 93.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6680 | 66.80% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9354 | 93.54% |
| Skin irritation | - | 0.6555 | 65.55% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7838 | 78.38% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6716 | 67.16% |
| skin sensitisation | - | 0.9176 | 91.76% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7346 | 73.46% |
| Acute Oral Toxicity (c) | III | 0.5149 | 51.49% |
| Estrogen receptor binding | + | 0.7388 | 73.88% |
| Androgen receptor binding | + | 0.6847 | 68.47% |
| Thyroid receptor binding | - | 0.5965 | 59.65% |
| Glucocorticoid receptor binding | - | 0.4723 | 47.23% |
| Aromatase binding | + | 0.6179 | 61.79% |
| PPAR gamma | + | 0.6254 | 62.54% |
| Honey bee toxicity | - | 0.7738 | 77.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9152 | 91.52% |
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 | 98.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.25% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.13% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.05% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.51% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.06% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.96% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 82.34% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.19% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162933573 |
| LOTUS | LTS0019239 |
| wikiData | Q105166068 |