Neomaclafungin B
| Internal ID | e3f74a45-70b8-442b-8d48-f77d414a0e48 |
| 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-29-(3-hydroxybutyl)-6'-[(2R)-2-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/c1-9-34-14-12-10-11-13-15-37(48)32(6)38(49)25-35(53-8)26-39(50)33(7)44(52)29(3)16-21-43(51)54-42-27-45(23-22-28(2)41(56-45)24-31(5)47)55-40(20-18-34)36(42)19-17-30(4)46/h10-12,14,16,21,28-42,44,46-50,52H,9,13,15,17-20,22-27H2,1-8H3/t28-,29-,30?,31+,32+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1 |
| InChI Key | KJXIWPQNNLDIEU-QISQFRMJSA-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 | 7.00 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7690 | 76.90% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6530 | 65.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7768 | 77.68% |
| OATP1B3 inhibitior | - | 0.2164 | 21.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | + | 0.7461 | 74.61% |
| P-glycoprotein substrate | + | 0.7774 | 77.74% |
| CYP3A4 substrate | + | 0.7251 | 72.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.6385 | 63.85% |
| CYP2C9 inhibition | - | 0.9027 | 90.27% |
| CYP2C19 inhibition | - | 0.8616 | 86.16% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.9387 | 93.87% |
| CYP2C8 inhibition | + | 0.6677 | 66.77% |
| CYP inhibitory promiscuity | - | 0.9199 | 91.99% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7191 | 71.91% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.6286 | 62.86% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7380 | 73.80% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5428 | 54.28% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8003 | 80.03% |
| Acute Oral Toxicity (c) | I | 0.3187 | 31.87% |
| Estrogen receptor binding | + | 0.7828 | 78.28% |
| Androgen receptor binding | + | 0.6877 | 68.77% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6870 | 68.70% |
| Aromatase binding | + | 0.5248 | 52.48% |
| PPAR gamma | + | 0.7245 | 72.45% |
| Honey bee toxicity | - | 0.6122 | 61.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9449 | 94.49% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.00% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.92% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.01% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.95% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.70% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.51% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.59% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.87% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.25% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.42% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.86% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.84% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.23% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.23% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 82.42% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.26% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.25% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.26% | 95.56% |
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 | 139587228 |
| LOTUS | LTS0249146 |
| wikiData | Q77560737 |