sporidesmin H
| Internal ID | 5516f2a6-4822-4542-9653-f88d3f535c57 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 3-chloro-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4(9),5,7-triene-13,17-dione |
| SMILES (Canonical) | CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=C(N4C)C(=C(C=C5)OC)OC)Cl |
| SMILES (Isomeric) | CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=C(N4C)C(=C(C=C5)OC)OC)Cl |
| InChI | InChI=1S/C18H20ClN3O4S2/c1-16-14(23)22-13-17(19,8-18(22,28-27-16)15(24)21(16)3)9-6-7-10(25-4)12(26-5)11(9)20(13)2/h6-7,13H,8H2,1-5H3 |
| InChI Key | GKVSMNKLUNEMTM-UHFFFAOYSA-N |
| Popularity | 42 references in papers |
| Molecular Formula | C18H20ClN3O4S2 |
| Molecular Weight | 442.00 g/mol |
| Exact Mass | 441.0583762 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 65492-17-3 |
| 52F9L5D233 |
| 3-chloro-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4(9),5,7-triene-13,17-dione |
| 3,11a-Epidithio-11aH-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4-dione, 10b-chloro-2,3,5a,6,10b,11-hexahydro-7,8-dimethoxy-2,3,6-trimethyl- |
| 3-chloro-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo(12.2.2.01,12.03,11.04,9)octadeca-4(9),5,7-triene-13,17-dione |
| RefChem:185026 |
| UNII-52F9L5D233 |
| (+/-)-SPORIDESMIN H |
| DTXSID50984088 |
| CHEBI:219854 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9602 | 96.02% |
| Caco-2 | + | 0.5888 | 58.88% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5657 | 56.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5486 | 54.86% |
| P-glycoprotein substrate | - | 0.6832 | 68.32% |
| CYP3A4 substrate | + | 0.6818 | 68.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.6492 | 64.92% |
| CYP2C9 inhibition | + | 0.6175 | 61.75% |
| CYP2C19 inhibition | + | 0.6301 | 63.01% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.7075 | 70.75% |
| CYP2C8 inhibition | - | 0.7181 | 71.81% |
| CYP inhibitory promiscuity | + | 0.6915 | 69.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7019 | 70.19% |
| Carcinogenicity (trinary) | Non-required | 0.5478 | 54.78% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4171 | 41.71% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5833 | 58.33% |
| Acute Oral Toxicity (c) | III | 0.5785 | 57.85% |
| Estrogen receptor binding | + | 0.6941 | 69.41% |
| Androgen receptor binding | + | 0.7833 | 78.33% |
| Thyroid receptor binding | + | 0.8166 | 81.66% |
| Glucocorticoid receptor binding | + | 0.6740 | 67.40% |
| Aromatase binding | + | 0.5210 | 52.10% |
| PPAR gamma | + | 0.6669 | 66.69% |
| Honey bee toxicity | - | 0.7716 | 77.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9483 | 94.83% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.26% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.36% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.24% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.31% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.68% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.32% | 94.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.10% | 94.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.90% | 94.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.61% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.12% | 91.49% |
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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| PubChem | 182491 |
| LOTUS | LTS0140219 |
| wikiData | Q27261000 |