2-(15,16-Dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3,5,8,11-pentaen-7-yl)benzamide
| Internal ID | 74c84b04-d03c-4a64-b575-bff797c8b93e |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 2-(15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3,5,8,11-pentaen-7-yl)benzamide |
| SMILES (Canonical) | CCCC1=C2C(=C3C(=CC(=O)C4=C(C3=O)OC5C4(C(C(C(O5)C)OC)O)O)C2=O)C=C(N1C6=CC=CC=C6C(=O)N)C |
| SMILES (Isomeric) | CCCC1=C2C(=C3C(=CC(=O)C4=C(C3=O)OC5C4(C(C(C(O5)C)OC)O)O)C2=O)C=C(N1C6=CC=CC=C6C(=O)N)C |
| InChI | InChI=1S/C31H30N2O9/c1-5-8-19-22-16(11-13(2)33(19)18-10-7-6-9-15(18)29(32)38)21-17(24(22)35)12-20(34)23-27(25(21)36)42-30-31(23,39)28(37)26(40-4)14(3)41-30/h6-7,9-12,14,26,28,30,37,39H,5,8H2,1-4H3,(H2,32,38) |
| InChI Key | ZLYLXECEHFPPDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H30N2O9 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.19513054 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-(15,16-Dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3,5,8,11-pentaen-7-yl)benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/1bffd0d0-8738-11ee-861f-9f1fd945d6e1.jpg "2D Structure of 2-(15,16-Dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3,5,8,11-pentaen-7-yl)benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8181 | 81.81% |
| Caco-2 | - | 0.8108 | 81.08% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4202 | 42.02% |
| OATP2B1 inhibitior | - | 0.7101 | 71.01% |
| OATP1B1 inhibitior | + | 0.8528 | 85.28% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9716 | 97.16% |
| P-glycoprotein inhibitior | + | 0.7757 | 77.57% |
| P-glycoprotein substrate | + | 0.7038 | 70.38% |
| CYP3A4 substrate | + | 0.6810 | 68.10% |
| CYP2C9 substrate | - | 0.6011 | 60.11% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | + | 0.6261 | 62.61% |
| CYP2C9 inhibition | - | 0.6945 | 69.45% |
| CYP2C19 inhibition | - | 0.6987 | 69.87% |
| CYP2D6 inhibition | - | 0.8656 | 86.56% |
| CYP1A2 inhibition | - | 0.8269 | 82.69% |
| CYP2C8 inhibition | + | 0.6217 | 62.17% |
| CYP inhibitory promiscuity | - | 0.7265 | 72.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4528 | 45.28% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.7609 | 76.09% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4747 | 47.47% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9042 | 90.42% |
| Acute Oral Toxicity (c) | III | 0.5856 | 58.56% |
| Estrogen receptor binding | + | 0.7696 | 76.96% |
| Androgen receptor binding | + | 0.7009 | 70.09% |
| Thyroid receptor binding | + | 0.5246 | 52.46% |
| Glucocorticoid receptor binding | + | 0.8303 | 83.03% |
| Aromatase binding | + | 0.6890 | 68.90% |
| PPAR gamma | + | 0.7518 | 75.18% |
| Honey bee toxicity | - | 0.7498 | 74.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 | 97.40% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.07% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.37% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.24% | 97.14% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.08% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 85.11% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.66% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.19% | 97.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.97% | 93.65% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.82% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.72% | 97.09% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.34% | 94.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.85% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.40% | 95.89% |
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 | 163192337 |
| LOTUS | LTS0183327 |
| wikiData | Q104202530 |