Neomaclafungin C
| Internal ID | 99eaf342-7ec7-4197-835e-fdc4382fbd6b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H78O11/c1-8-33-15-12-10-11-13-17-37(48)31(5)38(49)26-35(53-7)27-39(50)32(6)44(52)30(4)18-21-43(51)54-42-28-45(55-40(20-19-33)36(42)16-14-24-46)23-22-29(3)41(56-45)25-34(47)9-2/h10-12,15,18,21,29-42,44,46-50,52H,8-9,13-14,16-17,19-20,22-28H2,1-7H3/t29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1 |
| InChI Key | KECXAEJZVTUDAF-JASURUQASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H78O11 |
| Molecular Weight | 795.10 g/mol |
| Exact Mass | 794.55441330 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6979 | 69.79% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7758 | 77.58% |
| OATP1B3 inhibitior | + | 0.8449 | 84.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein substrate | + | 0.7909 | 79.09% |
| CYP3A4 substrate | + | 0.7268 | 72.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8923 | 89.23% |
| CYP3A4 inhibition | - | 0.5555 | 55.55% |
| CYP2C9 inhibition | - | 0.9006 | 90.06% |
| CYP2C19 inhibition | - | 0.8642 | 86.42% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.9036 | 90.36% |
| CYP2C8 inhibition | + | 0.7469 | 74.69% |
| CYP inhibitory promiscuity | - | 0.9264 | 92.64% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7405 | 74.05% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.7052 | 70.52% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7770 | 77.70% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5178 | 51.78% |
| skin sensitisation | - | 0.9146 | 91.46% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8241 | 82.41% |
| Acute Oral Toxicity (c) | III | 0.4247 | 42.47% |
| Estrogen receptor binding | + | 0.8014 | 80.14% |
| Androgen receptor binding | + | 0.7133 | 71.33% |
| Thyroid receptor binding | - | 0.5101 | 51.01% |
| Glucocorticoid receptor binding | + | 0.6792 | 67.92% |
| Aromatase binding | + | 0.5206 | 52.06% |
| PPAR gamma | + | 0.7175 | 71.75% |
| Honey bee toxicity | - | 0.6334 | 63.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8902 | 89.02% |
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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 99.23% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.89% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.81% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.05% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.08% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.84% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.11% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.08% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.84% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.69% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.35% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.83% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.52% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.32% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.08% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.88% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.39% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.27% | 97.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.77% | 96.90% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.09% | 86.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.09% | 96.38% |
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 | 139587686 |
| LOTUS | LTS0203635 |
| wikiData | Q77571929 |