Gliocladine A
| Internal ID | ef6ad48f-624f-43fb-96da-1fa309e89d5f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-2-hydroxy-14,18-dimethyl-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]-14,19-dimethyl-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) | CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SSS9)C)C)O |
| SMILES (Isomeric) | C[C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SSS2)O)(C5=CC=CC=C5N4)C67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C)O |
| InChI | InChI=1S/C30H28N6O6S5/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-47-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26-,27?,28+,29-,30-/m0/s1 |
| InChI Key | PKQOQKDOLQVXEO-DVVXIOMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H28N6O6S5 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.06738850 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7588 | 75.88% |
| Caco-2 | - | 0.8177 | 81.77% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5869 | 58.69% |
| OATP2B1 inhibitior | - | 0.5691 | 56.91% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9012 | 90.12% |
| P-glycoprotein inhibitior | + | 0.6988 | 69.88% |
| P-glycoprotein substrate | - | 0.5797 | 57.97% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8087 | 80.87% |
| CYP3A4 inhibition | - | 0.8238 | 82.38% |
| CYP2C9 inhibition | - | 0.5906 | 59.06% |
| CYP2C19 inhibition | - | 0.6488 | 64.88% |
| CYP2D6 inhibition | - | 0.8843 | 88.43% |
| CYP1A2 inhibition | - | 0.7536 | 75.36% |
| CYP2C8 inhibition | - | 0.8710 | 87.10% |
| CYP inhibitory promiscuity | - | 0.8681 | 86.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6835 | 68.35% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7587 | 75.87% |
| Acute Oral Toxicity (c) | III | 0.5487 | 54.87% |
| Estrogen receptor binding | + | 0.7276 | 72.76% |
| Androgen receptor binding | + | 0.7798 | 77.98% |
| Thyroid receptor binding | + | 0.6463 | 64.63% |
| Glucocorticoid receptor binding | + | 0.5912 | 59.12% |
| Aromatase binding | + | 0.5953 | 59.53% |
| PPAR gamma | + | 0.7442 | 74.42% |
| Honey bee toxicity | - | 0.8940 | 89.40% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9083 | 90.83% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.71% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.63% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.14% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.83% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.58% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.57% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.87% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.83% | 93.40% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.33% | 85.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.15% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.39% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.27% | 94.62% |
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 | 139585458 |
| LOTUS | LTS0056249 |
| wikiData | Q77422885 |