(1R,2S,3S,11R,14R)-6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,19-trimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
| Internal ID | 37a9bb69-41f2-468a-bfb0-12291227966d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,2S,3S,11R,14R)-6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,19-trimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20ClN3O6S3/c1-16-14(24)22-13-17(26,12(23)18(22,30-31-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13+,16+,17+,18+/m0/s1 |
| InChI Key | NAEONKBZNXPTMI-NYMASUJMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20ClN3O6S3 |
| Molecular Weight | 506.00 g/mol |
| Exact Mass | 505.0202766 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,11R,14R)-6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,19-trimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/531bf010-8542-11ee-a6ac-2b3c52f2207b.jpg "2D Structure of (1R,2S,3S,11R,14R)-6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,19-trimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8535 | 85.35% |
| Caco-2 | - | 0.6254 | 62.54% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4880 | 48.80% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7994 | 79.94% |
| P-glycoprotein inhibitior | - | 0.5398 | 53.98% |
| P-glycoprotein substrate | - | 0.6321 | 63.21% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8147 | 81.47% |
| CYP3A4 inhibition | - | 0.8040 | 80.40% |
| CYP2C9 inhibition | - | 0.5947 | 59.47% |
| CYP2C19 inhibition | - | 0.6093 | 60.93% |
| CYP2D6 inhibition | - | 0.8671 | 86.71% |
| CYP1A2 inhibition | - | 0.7602 | 76.02% |
| CYP2C8 inhibition | - | 0.6885 | 68.85% |
| CYP inhibitory promiscuity | - | 0.7507 | 75.07% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6519 | 65.19% |
| Carcinogenicity (trinary) | Non-required | 0.5651 | 56.51% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4814 | 48.14% |
| Acute Oral Toxicity (c) | III | 0.5846 | 58.46% |
| Estrogen receptor binding | + | 0.6563 | 65.63% |
| Androgen receptor binding | + | 0.7831 | 78.31% |
| Thyroid receptor binding | + | 0.7130 | 71.30% |
| Glucocorticoid receptor binding | + | 0.5619 | 56.19% |
| Aromatase binding | + | 0.5571 | 55.71% |
| PPAR gamma | + | 0.7097 | 70.97% |
| Honey bee toxicity | - | 0.8347 | 83.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9589 | 95.89% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.54% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.91% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.98% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.13% | 94.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.17% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.37% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.93% | 96.00% |
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 | 76970286 |
| LOTUS | LTS0258741 |
| wikiData | Q105176199 |