(2S,3R,7R,8S,10S,13Z)-13-benzylidene-10-hydroxy-3-methyl-8-[(E)-prop-1-enyl]-9-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradecane-11,14-dione
| Internal ID | 54390c3c-5c59-42f1-94ba-4b4971440933 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2S,3R,7R,8S,10S,13Z)-13-benzylidene-10-hydroxy-3-methyl-8-[(E)-prop-1-enyl]-9-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradecane-11,14-dione |
| SMILES (Canonical) | CC=CC1C2CCCC(C2N3C(=O)C(=CC4=CC=CC=C4)NC(=O)C3(O1)O)C |
| SMILES (Isomeric) | C/C=C/[C@H]1[C@@H]2CCC[C@H]([C@@H]2N3C(=O)/C(=C/C4=CC=CC=C4)/NC(=O)[C@@]3(O1)O)C |
| InChI | InChI=1S/C22H26N2O4/c1-3-8-18-16-12-7-9-14(2)19(16)24-20(25)17(13-15-10-5-4-6-11-15)23-21(26)22(24,27)28-18/h3-6,8,10-11,13-14,16,18-19,27H,7,9,12H2,1-2H3,(H,23,26)/b8-3+,17-13-/t14-,16+,18+,19+,22+/m1/s1 |
| InChI Key | DQBLPIKDHLUJNM-VISWJZOPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S,3R,7R,8S,10S,13Z)-13-benzylidene-10-hydroxy-3-methyl-8-[(E)-prop-1-enyl]-9-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradecane-11,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9fd57210-8683-11ee-a031-1f520bfced78.jpg "2D Structure of (2S,3R,7R,8S,10S,13Z)-13-benzylidene-10-hydroxy-3-methyl-8-[(E)-prop-1-enyl]-9-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradecane-11,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7430 | 74.30% |
| Caco-2 | - | 0.5169 | 51.69% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4420 | 44.20% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.7027 | 70.27% |
| P-glycoprotein inhibitior | + | 0.7067 | 70.67% |
| P-glycoprotein substrate | - | 0.7155 | 71.55% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | + | 0.5758 | 57.58% |
| CYP2C9 inhibition | - | 0.8035 | 80.35% |
| CYP2C19 inhibition | - | 0.7184 | 71.84% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | - | 0.7437 | 74.37% |
| CYP2C8 inhibition | - | 0.5826 | 58.26% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5595 | 55.95% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.7576 | 75.76% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9040 | 90.40% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7238 | 72.38% |
| Acute Oral Toxicity (c) | III | 0.6013 | 60.13% |
| Estrogen receptor binding | + | 0.7286 | 72.86% |
| Androgen receptor binding | + | 0.7113 | 71.13% |
| Thyroid receptor binding | - | 0.4910 | 49.10% |
| Glucocorticoid receptor binding | + | 0.6618 | 66.18% |
| Aromatase binding | + | 0.5750 | 57.50% |
| PPAR gamma | + | 0.5439 | 54.39% |
| Honey bee toxicity | - | 0.8623 | 86.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5766 | 57.66% |
| Fish aquatic toxicity | + | 0.9712 | 97.12% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.55% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.13% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.99% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.74% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.26% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.13% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.10% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.57% | 93.99% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.66% | 96.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.74% | 94.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.81% | 93.04% |
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 | 163055025 |
| LOTUS | LTS0202503 |
| wikiData | Q104986840 |