[5,10-Dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
| Internal ID | 85d4421c-a75b-4391-828d-00061437b62e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | [5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)C(C)C(C(C)C(=O)OC1C=COC=C2C1N3C(=O)C4(C(C5=C(N4C(=O)C3(C2)SC)C(=CC=C5)O)O)SC)O |
| SMILES (Isomeric) | CC=C(C)C(=O)C(C)C(C(C)C(=O)OC1C=COC=C2C1N3C(=O)C4(C(C5=C(N4C(=O)C3(C2)SC)C(=CC=C5)O)O)SC)O |
| InChI | InChI=1S/C31H36N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,21-22,25-26,34,36-37H,13H2,1-6H3 |
| InChI Key | NUNCDQJROUUESZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36N2O9S2 |
| Molecular Weight | 644.80 g/mol |
| Exact Mass | 644.18622308 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [5,10-Dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/eb042c60-82ff-11ee-9146-f5045f3a0d28.jpg "2D Structure of [5,10-Dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8244 | 82.44% |
| Caco-2 | - | 0.8222 | 82.22% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4591 | 45.91% |
| OATP2B1 inhibitior | - | 0.5549 | 55.49% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9291 | 92.91% |
| P-glycoprotein inhibitior | + | 0.7717 | 77.17% |
| P-glycoprotein substrate | + | 0.7249 | 72.49% |
| CYP3A4 substrate | + | 0.7167 | 71.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.7735 | 77.35% |
| CYP2C9 inhibition | - | 0.5763 | 57.63% |
| CYP2C19 inhibition | - | 0.5913 | 59.13% |
| CYP2D6 inhibition | - | 0.8382 | 83.82% |
| CYP1A2 inhibition | - | 0.6800 | 68.00% |
| CYP2C8 inhibition | + | 0.7220 | 72.20% |
| CYP inhibitory promiscuity | - | 0.5541 | 55.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5156 | 51.56% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9330 | 93.30% |
| Skin irritation | - | 0.7648 | 76.48% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6514 | 65.14% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5577 | 55.77% |
| Acute Oral Toxicity (c) | III | 0.5960 | 59.60% |
| Estrogen receptor binding | + | 0.8007 | 80.07% |
| Androgen receptor binding | + | 0.7458 | 74.58% |
| Thyroid receptor binding | + | 0.6040 | 60.40% |
| Glucocorticoid receptor binding | + | 0.7977 | 79.77% |
| Aromatase binding | + | 0.6257 | 62.57% |
| PPAR gamma | + | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.6953 | 69.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 99.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.69% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.61% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.90% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.62% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.69% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.21% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.78% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.25% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73240758 |
| LOTUS | LTS0204865 |
| wikiData | Q104180034 |