gliocladine B
| Internal ID | cc21f31e-2f83-4f4e-9fd2-ec0e8d741010 |
| 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]-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H28N6O6S6/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)46-48-47-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26-,27?,28+,29-,30-/m0/s1 |
| InChI Key | IRLKNNGUSBXLNJ-DVVXIOMLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H28N6O6S6 |
| Molecular Weight | 761.00 g/mol |
| Exact Mass | 760.03945968 g/mol |
| Topological Polar Surface Area (TPSA) | 298.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8033 | 80.33% |
| Caco-2 | - | 0.8265 | 82.65% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6214 | 62.14% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9170 | 91.70% |
| P-glycoprotein inhibitior | + | 0.7068 | 70.68% |
| P-glycoprotein substrate | - | 0.5508 | 55.08% |
| CYP3A4 substrate | + | 0.6073 | 60.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8087 | 80.87% |
| CYP3A4 inhibition | - | 0.8488 | 84.88% |
| CYP2C9 inhibition | - | 0.5884 | 58.84% |
| CYP2C19 inhibition | - | 0.6554 | 65.54% |
| CYP2D6 inhibition | - | 0.8901 | 89.01% |
| CYP1A2 inhibition | - | 0.7674 | 76.74% |
| CYP2C8 inhibition | - | 0.8607 | 86.07% |
| CYP inhibitory promiscuity | - | 0.8692 | 86.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | - | 0.7797 | 77.97% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6898 | 68.98% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8575 | 85.75% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7346 | 73.46% |
| Acute Oral Toxicity (c) | III | 0.5466 | 54.66% |
| Estrogen receptor binding | + | 0.7385 | 73.85% |
| Androgen receptor binding | + | 0.7786 | 77.86% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | + | 0.5955 | 59.55% |
| Aromatase binding | + | 0.5992 | 59.92% |
| PPAR gamma | + | 0.7461 | 74.61% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8973 | 89.73% |
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 | 97.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.71% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.88% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.48% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.81% | 92.97% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.46% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.72% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583525 |
| LOTUS | LTS0028309 |
| wikiData | Q75063512 |