Neoantimycin D
| Internal ID | 5e4ff491-88ae-48e4-aa22-ec1c7f29e747 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-amino-N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-2-hydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H46N2O11/c1-8-19(4)28-33(43)45-20(5)25(37-30(40)22-15-12-16-23(36)26(22)38)31(41)47-27(18(2)3)32(42)46-24(17-21-13-10-9-11-14-21)29(39)35(6,7)34(44)48-28/h9-16,18-20,24-25,27-29,38-39H,8,17,36H2,1-7H3,(H,37,40)/t19-,20-,24+,25-,27-,28-,29-/m0/s1 |
| InChI Key | DRUZJKUYZFFVDZ-HKKCCTOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H46N2O11 |
| Molecular Weight | 670.70 g/mol |
| Exact Mass | 670.31016029 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| CHEMBL2417950 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5132 | 51.32% |
| Caco-2 | - | 0.8495 | 84.95% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5867 | 58.67% |
| OATP2B1 inhibitior | + | 0.5714 | 57.14% |
| OATP1B1 inhibitior | + | 0.7758 | 77.58% |
| OATP1B3 inhibitior | + | 0.9023 | 90.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9726 | 97.26% |
| P-glycoprotein inhibitior | + | 0.8227 | 82.27% |
| P-glycoprotein substrate | + | 0.7808 | 78.08% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | + | 0.5900 | 59.00% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.6778 | 67.78% |
| CYP2C9 inhibition | - | 0.7696 | 76.96% |
| CYP2C19 inhibition | - | 0.7948 | 79.48% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.8305 | 83.05% |
| CYP2C8 inhibition | + | 0.5267 | 52.67% |
| CYP inhibitory promiscuity | - | 0.8077 | 80.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8043 | 80.43% |
| Carcinogenicity (trinary) | Non-required | 0.6019 | 60.19% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9297 | 92.97% |
| Skin irritation | - | 0.8319 | 83.19% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6004 | 60.04% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6479 | 64.79% |
| Acute Oral Toxicity (c) | III | 0.6768 | 67.68% |
| Estrogen receptor binding | + | 0.8286 | 82.86% |
| Androgen receptor binding | + | 0.6932 | 69.32% |
| Thyroid receptor binding | + | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | + | 0.8238 | 82.38% |
| Aromatase binding | + | 0.5861 | 58.61% |
| PPAR gamma | + | 0.7811 | 78.11% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9514 | 95.14% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.55% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.69% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.74% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.62% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.42% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.98% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.65% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.61% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73356741 |
| LOTUS | LTS0150901 |
| wikiData | Q77495942 |