Natalamycin A
| Internal ID | ef3fc84a-2434-4d22-a474-0269c1d615c2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(7R,9S,10R,11S,12E,14S,15S,16Z,18E,22R,25R)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.05,27]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl] carbamate |
| SMILES (Canonical) | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)N2C(CC(=O)C(OC3=C(C1)C(=C(C=C32)O)OC)OC)C)C)OC)OC(=O)N)C)C)O)OC |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)N2[C@@H](CC(=O)[C@@H](OC3=C(C1)C(=C(C=C32)O)OC)OC)C)/C)OC)OC(=O)N)\C)C)O)OC |
| InChI | InChI=1S/C35H50N2O11/c1-18-13-23-31-24(17-25(38)32(23)45-8)37(22(5)16-26(39)34(46-9)47-31)33(41)19(2)11-10-12-27(43-6)30(48-35(36)42)21(4)15-20(3)29(40)28(14-18)44-7/h10-12,15,17-18,20,22,27-30,34,38,40H,13-14,16H2,1-9H3,(H2,36,42)/b12-10-,19-11+,21-15+/t18-,20+,22-,27+,28+,29-,30+,34-/m1/s1 |
| InChI Key | PXOYKBPAZLTGIM-MWDQGIJKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H50N2O11 |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.34146042 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9331 | 93.31% |
| Caco-2 | - | 0.7932 | 79.32% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3359 | 33.59% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9515 | 95.15% |
| P-glycoprotein inhibitior | + | 0.8490 | 84.90% |
| P-glycoprotein substrate | + | 0.7918 | 79.18% |
| CYP3A4 substrate | + | 0.7029 | 70.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.8085 | 80.85% |
| CYP2C9 inhibition | - | 0.8678 | 86.78% |
| CYP2C19 inhibition | - | 0.8173 | 81.73% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | - | 0.8412 | 84.12% |
| CYP2C8 inhibition | + | 0.7103 | 71.03% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5168 | 51.68% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9288 | 92.88% |
| Skin irritation | - | 0.7854 | 78.54% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5441 | 54.41% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8730 | 87.30% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8079 | 80.79% |
| Acute Oral Toxicity (c) | III | 0.6215 | 62.15% |
| Estrogen receptor binding | + | 0.7699 | 76.99% |
| Androgen receptor binding | + | 0.7656 | 76.56% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8368 | 83.68% |
| Aromatase binding | + | 0.6144 | 61.44% |
| PPAR gamma | + | 0.7277 | 72.77% |
| Honey bee toxicity | - | 0.6607 | 66.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.81% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 98.72% | 96.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.68% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.68% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.92% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.71% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.75% | 93.65% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.56% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.23% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.18% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.73% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.54% | 99.17% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 81.38% | 98.44% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.26% | 94.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.07% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.89% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.63% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.06% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101881152 |
| LOTUS | LTS0010328 |
| wikiData | Q105216300 |