(1R,2S,4R,5S,8R,9E,11Z,13E,15S,22S,23S,24S)-2,4-dihydroxy-9,15-dimethyl-25-oxa-17-azatetracyclo[20.2.1.05,24.08,23]pentacosa-6,9,11,13-tetraene-18,20-dione
| Internal ID | 258095df-f88d-43db-ac2b-a1a217b049d2 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1R,2S,4R,5S,8R,9E,11Z,13E,15S,22S,23S,24S)-2,4-dihydroxy-9,15-dimethyl-25-oxa-17-azatetracyclo[20.2.1.05,24.08,23]pentacosa-6,9,11,13-tetraene-18,20-dione |
| SMILES (Canonical) | CC1CNC(=O)CC(=O)CC2C3C(C=CC4C3C(O2)C(CC4O)O)C(=CC=CC=C1)C |
| SMILES (Isomeric) | C[C@@H]/1CNC(=O)CC(=O)C[C@H]2[C@H]3[C@@H](C=C[C@H]4[C@@H]3[C@@H](O2)[C@H](C[C@H]4O)O)/C(=C/C=C\C=C1)/C |
| InChI | InChI=1S/C25H33NO5/c1-14-6-4-3-5-7-15(2)17-8-9-18-19(28)12-20(29)25-24(18)23(17)21(31-25)10-16(27)11-22(30)26-13-14/h3-9,14,17-21,23-25,28-29H,10-13H2,1-2H3,(H,26,30)/b5-3-,6-4+,15-7+/t14-,17-,18+,19+,20-,21-,23+,24-,25-/m0/s1 |
| InChI Key | QPYKFWDFFXJDAQ-VSQWEOTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33NO5 |
| Molecular Weight | 427.50 g/mol |
| Exact Mass | 427.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4R,5S,8R,9E,11Z,13E,15S,22S,23S,24S)-2,4-dihydroxy-9,15-dimethyl-25-oxa-17-azatetracyclo[20.2.1.05,24.08,23]pentacosa-6,9,11,13-tetraene-18,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/880ae110-7f5d-11ee-8157-e1faee7b4039.jpg "2D Structure of (1R,2S,4R,5S,8R,9E,11Z,13E,15S,22S,23S,24S)-2,4-dihydroxy-9,15-dimethyl-25-oxa-17-azatetracyclo[20.2.1.05,24.08,23]pentacosa-6,9,11,13-tetraene-18,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.7223 | 72.23% |
| Blood Brain Barrier | + | 0.6371 | 63.71% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4951 | 49.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5222 | 52.22% |
| P-glycoprotein inhibitior | - | 0.5901 | 59.01% |
| P-glycoprotein substrate | - | 0.5647 | 56.47% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.9784 | 97.84% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8803 | 88.03% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.8986 | 89.86% |
| CYP2C8 inhibition | - | 0.5801 | 58.01% |
| CYP inhibitory promiscuity | - | 0.9024 | 90.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4317 | 43.17% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9834 | 98.34% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3663 | 36.63% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8597 | 85.97% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5566 | 55.66% |
| Acute Oral Toxicity (c) | III | 0.5547 | 55.47% |
| Estrogen receptor binding | + | 0.6628 | 66.28% |
| Androgen receptor binding | + | 0.5540 | 55.40% |
| Thyroid receptor binding | - | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | - | 0.4855 | 48.55% |
| Aromatase binding | + | 0.5300 | 53.00% |
| PPAR gamma | + | 0.6237 | 62.37% |
| Honey bee toxicity | - | 0.7599 | 75.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5733 | 57.33% |
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 | 95.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.19% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.75% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.05% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.25% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.38% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.77% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.68% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.36% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.54% | 90.71% |
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 | 162863634 |
| LOTUS | LTS0102224 |
| wikiData | Q105225677 |