[2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-1-[(5-methoxy-6-methyloxan-2-yl)oxymethyl]-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate
| Internal ID | 4cc24aa0-697f-419a-91af-a2e25586389e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-1-[(5-methoxy-6-methyloxan-2-yl)oxymethyl]-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H53NO11/c1-20-8-12-26-36(5)17-15-28(49-23(4)40)38(19-47-33(42)24-10-9-21(2)39-24,18-46-29-13-11-25(45-7)22(3)48-29)27(36)14-16-37(26,6)31(20)30-32(41)35(44)50-34(30)43/h8-10,22,25-29,31,34,39,41,43H,11-19H2,1-7H3 |
| InChI Key | ZIOIITMDKMWZOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H53NO11 |
| Molecular Weight | 699.80 g/mol |
| Exact Mass | 699.36186151 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-1-[(5-methoxy-6-methyloxan-2-yl)oxymethyl]-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/487a80e0-8716-11ee-a426-95a928fcad14.jpg "2D Structure of [2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-1-[(5-methoxy-6-methyloxan-2-yl)oxymethyl]-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8526 | 85.26% |
| Caco-2 | - | 0.8343 | 83.43% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5654 | 56.54% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8287 | 82.87% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9845 | 98.45% |
| P-glycoprotein inhibitior | + | 0.8186 | 81.86% |
| P-glycoprotein substrate | + | 0.6633 | 66.33% |
| CYP3A4 substrate | + | 0.7502 | 75.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.7039 | 70.39% |
| CYP2C9 inhibition | - | 0.8249 | 82.49% |
| CYP2C19 inhibition | - | 0.7835 | 78.35% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.7210 | 72.10% |
| CYP2C8 inhibition | + | 0.7654 | 76.54% |
| CYP inhibitory promiscuity | + | 0.6088 | 60.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5059 | 50.59% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7320 | 73.20% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4476 | 44.76% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8338 | 83.38% |
| Acute Oral Toxicity (c) | III | 0.4189 | 41.89% |
| Estrogen receptor binding | + | 0.8259 | 82.59% |
| Androgen receptor binding | + | 0.7092 | 70.92% |
| Thyroid receptor binding | + | 0.5378 | 53.78% |
| Glucocorticoid receptor binding | + | 0.7547 | 75.47% |
| Aromatase binding | + | 0.6983 | 69.83% |
| PPAR gamma | + | 0.7687 | 76.87% |
| Honey bee toxicity | - | 0.6808 | 68.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5047 | 50.47% |
| Fish aquatic toxicity | + | 0.9298 | 92.98% |
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 | 98.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.53% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.66% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.02% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.81% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.12% | 97.28% |
| CHEMBL204 | P00734 | Thrombin | 89.55% | 96.01% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.74% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.58% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.04% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.69% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 84.63% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.27% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.48% | 97.25% |
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 | 75972086 |
| LOTUS | LTS0118115 |
| wikiData | Q104202437 |