N-[2-[(7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
| Internal ID | f41b5a13-d0dc-48d4-b674-159bbef8f119 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | N-[2-[(7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H45NO7/c1-6-26(3)11-9-18-17(13-26)7-8-20-27(18,4)12-10-21(32)28(20,5)15-35-25-22(29-16(2)31)24(34)23(33)19(14-30)36-25/h6-7,18-25,30,32-34H,1,8-15H2,2-5H3,(H,29,31) |
| InChI Key | YBWRTYGQIKFYGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H45NO7 |
| Molecular Weight | 507.70 g/mol |
| Exact Mass | 507.31960277 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N-[2-[(7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/b7984a10-8534-11ee-b294-71bcf7d2a098.jpg "2D Structure of N-[2-[(7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4902 | 49.02% |
| Caco-2 | - | 0.7968 | 79.68% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6053 | 60.53% |
| OATP2B1 inhibitior | - | 0.7094 | 70.94% |
| OATP1B1 inhibitior | + | 0.7995 | 79.95% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.9266 | 92.66% |
| OCT2 inhibitior | - | 0.8776 | 87.76% |
| BSEP inhibitior | + | 0.6234 | 62.34% |
| P-glycoprotein inhibitior | - | 0.4707 | 47.07% |
| P-glycoprotein substrate | - | 0.6267 | 62.67% |
| CYP3A4 substrate | + | 0.7112 | 71.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8688 | 86.88% |
| CYP2C9 inhibition | - | 0.8918 | 89.18% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | + | 0.5277 | 52.77% |
| CYP inhibitory promiscuity | - | 0.8280 | 82.80% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5944 | 59.44% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9588 | 95.88% |
| Skin irritation | - | 0.7098 | 70.98% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8659 | 86.59% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.7449 | 74.49% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7490 | 74.90% |
| Acute Oral Toxicity (c) | III | 0.6700 | 67.00% |
| Estrogen receptor binding | + | 0.6336 | 63.36% |
| Androgen receptor binding | + | 0.6641 | 66.41% |
| Thyroid receptor binding | + | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.6819 | 68.19% |
| Aromatase binding | + | 0.7318 | 73.18% |
| PPAR gamma | + | 0.6184 | 61.84% |
| Honey bee toxicity | - | 0.6971 | 69.71% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9229 | 92.29% |
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 | 98.35% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.28% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.10% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.19% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 87.94% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.58% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.11% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.86% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.85% | 91.24% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.57% | 89.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.54% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.97% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.67% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.34% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.64% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.03% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.11% | 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 | 76024783 |
| LOTUS | LTS0269589 |
| wikiData | Q104201546 |