Mccrearamycin C
| Internal ID | 7378e39b-ba20-4e6d-be9c-c9af3847c330 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2E,4Z,6S,7S,8E,10S,11R,12S,14R)-7-carbamoyloxy-11-hydroxy-15-[(3S,4S)-3-hydroxy-4-[(2-hydroxyacetyl)amino]-2-methoxy-3-methoxycarbonyl-5-oxocyclopenten-1-yl]-6,12-dimethoxy-2,8,10,14-tetramethylpentadeca-2,4,8-trienoic acid |
| SMILES (Canonical) | CC(CC1=C(C(C(C1=O)NC(=O)CO)(C(=O)OC)O)OC)CC(C(C(C)C=C(C)C(C(C=CC=C(C)C(=O)O)OC)OC(=O)N)O)OC |
| SMILES (Isomeric) | C[C@H](CC1=C([C@@]([C@@H](C1=O)NC(=O)CO)(C(=O)OC)O)OC)C[C@@H]([C@@H]([C@@H](C)/C=C(\C)/[C@@H]([C@H](/C=C\C=C(/C)\C(=O)O)OC)OC(=O)N)O)OC |
| InChI | InChI=1S/C32H48N2O14/c1-16(12-20-25(38)27(34-23(36)15-35)32(43,28(20)46-7)30(41)47-8)13-22(45-6)24(37)18(3)14-19(4)26(48-31(33)42)21(44-5)11-9-10-17(2)29(39)40/h9-11,14,16,18,21-22,24,26-27,35,37,43H,12-13,15H2,1-8H3,(H2,33,42)(H,34,36)(H,39,40)/b11-9-,17-10+,19-14+/t16-,18+,21+,22+,24-,26+,27-,32+/m1/s1 |
| InChI Key | ONGMXTCWGTZEPB-HXPZDMCISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H48N2O14 |
| Molecular Weight | 684.70 g/mol |
| Exact Mass | 684.31055421 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7659 | 76.59% |
| Caco-2 | - | 0.8618 | 86.18% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5752 | 57.52% |
| OATP2B1 inhibitior | - | 0.7004 | 70.04% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6935 | 69.35% |
| P-glycoprotein inhibitior | + | 0.7676 | 76.76% |
| P-glycoprotein substrate | + | 0.7364 | 73.64% |
| CYP3A4 substrate | + | 0.7067 | 70.67% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.9281 | 92.81% |
| CYP2C9 inhibition | - | 0.8281 | 82.81% |
| CYP2C19 inhibition | - | 0.8064 | 80.64% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | - | 0.7762 | 77.62% |
| CYP2C8 inhibition | + | 0.6028 | 60.28% |
| CYP inhibitory promiscuity | - | 0.9458 | 94.58% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6012 | 60.12% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5471 | 54.71% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6960 | 69.60% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5882 | 58.82% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.8006 | 80.06% |
| Androgen receptor binding | + | 0.7026 | 70.26% |
| Thyroid receptor binding | + | 0.5299 | 52.99% |
| Glucocorticoid receptor binding | + | 0.7984 | 79.84% |
| Aromatase binding | + | 0.7296 | 72.96% |
| PPAR gamma | + | 0.7572 | 75.72% |
| Honey bee toxicity | - | 0.7319 | 73.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7357 | 73.57% |
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 | 98.88% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.89% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.53% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.76% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.14% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.17% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.14% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.82% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.26% | 80.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.65% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.93% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.38% | 92.32% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.27% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.32% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.29% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.13% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591501 |
| LOTUS | LTS0041534 |
| wikiData | Q105194670 |