[(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-5,12-dihydroxy-16-[(4-methoxyphenyl)methyl]-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
| Internal ID | 8090ea5d-47df-49b3-bcc7-23e634dc1aef |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Pyrichalasins |
| IUPAC Name | [(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-5,12-dihydroxy-16-[(4-methoxyphenyl)methyl]-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H41NO6/c1-18-8-7-9-24-28(34)20(3)19(2)27-25(16-22-10-12-23(37-6)13-11-22)32-29(35)31(24,27)26(38-21(4)33)14-15-30(5,36)17-18/h7,9-15,18-19,24-28,34,36H,3,8,16-17H2,1-2,4-6H3,(H,32,35)/b9-7+,15-14+/t18-,19+,24-,25-,26+,27-,28+,30-,31+/m0/s1 |
| InChI Key | AECZOENDDUTONS-AGCUOWGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H41NO6 |
| Molecular Weight | 523.70 g/mol |
| Exact Mass | 523.29338803 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-5,12-dihydroxy-16-[(4-methoxyphenyl)methyl]-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1477cdd0-8080-11ee-ab90-bbeed268e103.jpg "2D Structure of [(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-5,12-dihydroxy-16-[(4-methoxyphenyl)methyl]-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.7909 | 79.09% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.6345 | 63.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8390 | 83.90% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | - | 0.5926 | 59.26% |
| P-glycoprotein substrate | + | 0.6587 | 65.87% |
| CYP3A4 substrate | + | 0.7268 | 72.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8102 | 81.02% |
| CYP3A4 inhibition | - | 0.6742 | 67.42% |
| CYP2C9 inhibition | - | 0.6328 | 63.28% |
| CYP2C19 inhibition | - | 0.6876 | 68.76% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.8437 | 84.37% |
| CYP2C8 inhibition | + | 0.6223 | 62.23% |
| CYP inhibitory promiscuity | + | 0.6326 | 63.26% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9223 | 92.23% |
| Carcinogenicity (trinary) | Danger | 0.4674 | 46.74% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4652 | 46.52% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5117 | 51.17% |
| skin sensitisation | - | 0.8536 | 85.36% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7181 | 71.81% |
| Acute Oral Toxicity (c) | III | 0.3615 | 36.15% |
| Estrogen receptor binding | + | 0.6665 | 66.65% |
| Androgen receptor binding | + | 0.6568 | 65.68% |
| Thyroid receptor binding | + | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | + | 0.7685 | 76.85% |
| Aromatase binding | + | 0.6210 | 62.10% |
| PPAR gamma | + | 0.6859 | 68.59% |
| Honey bee toxicity | - | 0.6955 | 69.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9501 | 95.01% |
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 | 98.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.85% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.18% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.10% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.84% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.14% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.56% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.61% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.23% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.80% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.67% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.59% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.94% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.11% | 90.24% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.96% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.67% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.56% | 99.17% |
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 | 163076042 |
| LOTUS | LTS0259732 |
| wikiData | Q104909975 |