Neomaclafungin F
| Internal ID | 74927443-431d-4851-a9d0-1bc1f6d14a56 |
| 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-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H76O10/c1-9-15-35-39-20-19-33(10-2)16-13-11-12-14-17-36(46)31(6)37(47)25-34(51-8)26-38(48)32(7)43(50)29(4)18-21-42(49)52-41(35)27-44(53-39)23-22-28(3)40(54-44)24-30(5)45/h11-13,16,18,21,28-41,43,45-48,50H,9-10,14-15,17,19-20,22-27H2,1-8H3/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1 |
| InChI Key | MMWHFGVWWYJORG-FZRHHGSDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H76O10 |
| Molecular Weight | 765.10 g/mol |
| Exact Mass | 764.54384862 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7690 | 76.90% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6530 | 65.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7707 | 77.07% |
| OATP1B3 inhibitior | - | 0.2164 | 21.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9417 | 94.17% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | + | 0.7760 | 77.60% |
| CYP3A4 substrate | + | 0.7175 | 71.75% |
| 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 | + | 0.6740 | 67.40% |
| 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 | - | 0.9166 | 91.66% |
| 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 | + | 0.7236 | 72.36% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5627 | 56.27% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7729 | 77.29% |
| Acute Oral Toxicity (c) | I | 0.3187 | 31.87% |
| Estrogen receptor binding | + | 0.7875 | 78.75% |
| Androgen receptor binding | + | 0.6856 | 68.56% |
| Thyroid receptor binding | - | 0.4872 | 48.72% |
| Glucocorticoid receptor binding | + | 0.7015 | 70.15% |
| Aromatase binding | + | 0.5501 | 55.01% |
| PPAR gamma | + | 0.7160 | 71.60% |
| Honey bee toxicity | - | 0.6226 | 62.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 98.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.17% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.47% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.22% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.20% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.78% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.28% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.71% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.60% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.56% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.10% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.47% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.17% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.76% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.52% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.97% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.85% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 81.28% | 96.01% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.36% | 94.75% |
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 | 139586958 |
| LOTUS | LTS0272642 |
| wikiData | Q77517992 |