16-Benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione
| Internal ID | 5f4bd2a9-ecce-4ec9-95ef-921736c9c133 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans |
| IUPAC Name | 16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-12,17,21-22,24-25,31,33H,9,13-16H2,1-4H3,(H,29,32) |
| InChI Key | VAPNGKRQVGNHMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37NO4 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 16-Benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5e7558e0-834b-11ee-b7b8-95b7844c9d20.jpg "2D Structure of 16-Benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.5821 | 58.21% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6081 | 60.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5343 | 53.43% |
| BSEP inhibitior | + | 0.9574 | 95.74% |
| P-glycoprotein inhibitior | - | 0.4919 | 49.19% |
| P-glycoprotein substrate | + | 0.5505 | 55.05% |
| CYP3A4 substrate | + | 0.6650 | 66.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.6507 | 65.07% |
| CYP2C9 inhibition | - | 0.7798 | 77.98% |
| CYP2C19 inhibition | - | 0.7259 | 72.59% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.7543 | 75.43% |
| CYP2C8 inhibition | + | 0.5643 | 56.43% |
| CYP inhibitory promiscuity | - | 0.5764 | 57.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5001 | 50.01% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9868 | 98.68% |
| Skin irritation | - | 0.6973 | 69.73% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6967 | 69.67% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | - | 0.8676 | 86.76% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7796 | 77.96% |
| Acute Oral Toxicity (c) | III | 0.4058 | 40.58% |
| Estrogen receptor binding | + | 0.7020 | 70.20% |
| Androgen receptor binding | + | 0.6017 | 60.17% |
| Thyroid receptor binding | + | 0.5537 | 55.37% |
| Glucocorticoid receptor binding | + | 0.8084 | 80.84% |
| Aromatase binding | + | 0.7004 | 70.04% |
| PPAR gamma | + | 0.7251 | 72.51% |
| Honey bee toxicity | - | 0.8077 | 80.77% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.36% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.95% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.80% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.76% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.42% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.05% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.36% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.20% | 90.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.19% | 97.64% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.64% | 95.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.57% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.84% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.50% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.20% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.11% | 97.33% |
| CHEMBL1944 | P08473 | Neprilysin | 80.84% | 92.63% |
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 | 162814548 |
| LOTUS | LTS0059325 |
| wikiData | Q104199159 |