Microcyclamide GL546B
| Internal ID | 0d902b68-9ffd-4abe-9b20-b85fe20b27dc |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 2-[(4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-2,9,16-trioxo-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-18-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26N6O6S2/c1-5-9(2)16-23-27-14(8-37-23)19(33)25-12(6-15(30)31)22-26-13(7-36-22)18(32)24-10(3)21-29-17(11(4)35-21)20(34)28-16/h7-10,12,16H,5-6H2,1-4H3,(H,24,32)(H,25,33)(H,28,34)(H,30,31)/t9-,10-,12-,16-/m0/s1 |
| InChI Key | SWMDBTHOKJGFQB-ZZTKVPBPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H26N6O6S2 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.13552492 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| DTXSID701334881 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8074 | 80.74% |
| Caco-2 | - | 0.8286 | 82.86% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4181 | 41.81% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6776 | 67.76% |
| P-glycoprotein inhibitior | + | 0.6657 | 66.57% |
| P-glycoprotein substrate | + | 0.5365 | 53.65% |
| CYP3A4 substrate | + | 0.5769 | 57.69% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.9469 | 94.69% |
| CYP2C9 inhibition | - | 0.8317 | 83.17% |
| CYP2C19 inhibition | - | 0.7995 | 79.95% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | - | 0.7474 | 74.74% |
| CYP2C8 inhibition | + | 0.4715 | 47.15% |
| CYP inhibitory promiscuity | - | 0.9452 | 94.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6092 | 60.92% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9507 | 95.07% |
| Skin irritation | - | 0.7897 | 78.97% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6808 | 68.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5630 | 56.30% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8404 | 84.04% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8301 | 83.01% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.6783 | 67.83% |
| Androgen receptor binding | + | 0.6566 | 65.66% |
| Thyroid receptor binding | + | 0.6122 | 61.22% |
| Glucocorticoid receptor binding | + | 0.6213 | 62.13% |
| Aromatase binding | + | 0.5270 | 52.70% |
| PPAR gamma | + | 0.6890 | 68.90% |
| Honey bee toxicity | - | 0.8905 | 89.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.4243 | 42.43% |
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 | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.35% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.43% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.06% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.39% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.88% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.35% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.14% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.94% | 93.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.11% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.84% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.30% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.06% | 90.71% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 80.83% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.30% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.28% | 99.15% |
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 | 46197157 |
| LOTUS | LTS0223936 |
| wikiData | Q75063985 |