(1S,2S,3S,11R,14R)-3-[(1S,2S,3S,11R,14S)-14-ethyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
| Internal ID | 62e86110-f410-4c7d-bdd3-db84b363d81c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3S,11R,14R)-3-[(1S,2S,3S,11R,14S)-14-ethyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H30N6O6S4/c1-5-27-23(41)37-21-29(15-11-7-9-13-17(15)33-21,19(39)31(37,47-45-27)25(43)35(27)4)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(3)24(42)30(36,18(28)38)46-44-26/h6-13,18-21,32-33,38-39H,5H2,1-4H3/t18-,19-,20+,21+,26+,27-,28+,29+,30-,31-/m0/s1 |
| InChI Key | BNGCIRYZSMUYSN-IMKRRUOZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H30N6O6S4 |
| Molecular Weight | 710.90 g/mol |
| Exact Mass | 710.11096739 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| SCH-52901 |
![2D Structure of (1S,2S,3S,11R,14R)-3-[(1S,2S,3S,11R,14S)-14-ethyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/aea76eb0-876f-11ee-9abc-a1d2fa3b0316.jpg "2D Structure of (1S,2S,3S,11R,14R)-3-[(1S,2S,3S,11R,14S)-14-ethyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8818 | 88.18% |
| Caco-2 | - | 0.8138 | 81.38% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5424 | 54.24% |
| OATP2B1 inhibitior | - | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | + | 0.7211 | 72.11% |
| P-glycoprotein substrate | + | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.6111 | 61.11% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.7701 | 77.01% |
| CYP2C9 inhibition | - | 0.5285 | 52.85% |
| CYP2C19 inhibition | - | 0.6516 | 65.16% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.7826 | 78.26% |
| CYP2C8 inhibition | - | 0.7579 | 75.79% |
| CYP inhibitory promiscuity | - | 0.7879 | 78.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6228 | 62.28% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9084 | 90.84% |
| Skin irritation | - | 0.7746 | 77.46% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7140 | 71.40% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6369 | 63.69% |
| Acute Oral Toxicity (c) | III | 0.5220 | 52.20% |
| Estrogen receptor binding | + | 0.7453 | 74.53% |
| Androgen receptor binding | + | 0.7810 | 78.10% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | + | 0.6136 | 61.36% |
| Aromatase binding | + | 0.6249 | 62.49% |
| PPAR gamma | + | 0.7434 | 74.34% |
| Honey bee toxicity | - | 0.8828 | 88.28% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9316 | 93.16% |
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 | 98.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.22% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.12% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.89% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.26% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.48% | 82.69% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.76% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.11% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.95% | 92.97% |
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 | 44584291 |
| LOTUS | LTS0042291 |
| wikiData | Q104938782 |