[(1R,2R,3S,5R,6R,8S,10E,12R,13S,14S,16R,17S,18R)-18-benzyl-6,13-dihydroxy-6,8,14,16-tetramethyl-7,20-dioxo-4,15-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.014,16]icos-10-en-2-yl] acetate
| Internal ID | ccec6a36-2bbc-4650-a4a2-0b7435e572a8 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | [(1R,2R,3S,5R,6R,8S,10E,12R,13S,14S,16R,17S,18R)-18-benzyl-6,13-dihydroxy-6,8,14,16-tetramethyl-7,20-dioxo-4,15-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.014,16]icos-10-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO8/c1-15-10-9-13-18-23(34)29(5)28(4,39-29)21-19(14-17-11-7-6-8-12-17)31-26(35)30(18,21)25(37-16(2)32)20-24(38-20)27(3,36)22(15)33/h6-9,11-13,15,18-21,23-25,34,36H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,18-,19+,20+,21-,23-,24+,25-,27-,28+,29-,30+/m0/s1 |
| InChI Key | RGIWEJOMKQEMPD-NZIPYOAESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H37NO8 |
| Molecular Weight | 539.60 g/mol |
| Exact Mass | 539.25191714 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,5R,6R,8S,10E,12R,13S,14S,16R,17S,18R)-18-benzyl-6,13-dihydroxy-6,8,14,16-tetramethyl-7,20-dioxo-4,15-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.014,16]icos-10-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/616aa7c0-84a4-11ee-9aca-c3d4f81985dc.jpg "2D Structure of [(1R,2R,3S,5R,6R,8S,10E,12R,13S,14S,16R,17S,18R)-18-benzyl-6,13-dihydroxy-6,8,14,16-tetramethyl-7,20-dioxo-4,15-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.014,16]icos-10-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9371 | 93.71% |
| Caco-2 | - | 0.7602 | 76.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.5579 | 55.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8390 | 83.90% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8788 | 87.88% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5869 | 58.69% |
| CYP3A4 substrate | + | 0.6924 | 69.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.7837 | 78.37% |
| CYP2C9 inhibition | - | 0.7911 | 79.11% |
| CYP2C19 inhibition | - | 0.8194 | 81.94% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | - | 0.9064 | 90.64% |
| CYP2C8 inhibition | + | 0.6006 | 60.06% |
| CYP inhibitory promiscuity | + | 0.5671 | 56.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5000 | 50.00% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.7618 | 76.18% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4588 | 45.88% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6017 | 60.17% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5087 | 50.87% |
| Acute Oral Toxicity (c) | I | 0.4996 | 49.96% |
| Estrogen receptor binding | + | 0.7250 | 72.50% |
| Androgen receptor binding | + | 0.6798 | 67.98% |
| Thyroid receptor binding | + | 0.6252 | 62.52% |
| Glucocorticoid receptor binding | + | 0.7456 | 74.56% |
| Aromatase binding | + | 0.6542 | 65.42% |
| PPAR gamma | + | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.7557 | 75.57% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9248 | 92.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.63% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.54% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.92% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.87% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.51% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.82% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.17% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
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 | 162900546 |
| LOTUS | LTS0077330 |
| wikiData | Q105235888 |