Noboritomycin A, monosodium salt
| Internal ID | 083baec0-c09d-4a0a-800a-c813e5338000 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 3-chloro-2-[8-[3-(5-ethoxycarbonyl-4-hydroxyoxolan-2-yl)-15-hydroxy-2-methoxy-1,3,10,12-tetramethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6-hydroxy-5-methylbenzoic acid |
| SMILES (Canonical) | CCOC(=O)C1C(CC(O1)C2(C(C(C3(O2)C(C=CC4(O3)C(CC(C(O4)C(C)C(=O)C(C)C(C(C)CC(C)C5=C(C=C(C(=C5C(=O)O)O)C)Cl)O)C)C)O)C)OC)C)O |
| SMILES (Isomeric) | CCOC(=O)C1C(CC(O1)C2(C(C(C3(O2)C(C=CC4(O3)C(CC(C(O4)C(C)C(=O)C(C)C(C(C)CC(C)C5=C(C=C(C(=C5C(=O)O)O)C)Cl)O)C)C)O)C)OC)C)O |
| InChI | InChI=1S/C43H63ClO14/c1-12-54-40(52)37-28(45)18-30(55-37)41(10)38(53-11)26(9)43(57-41)29(46)13-14-42(58-43)23(6)16-22(5)36(56-42)25(8)35(49)24(7)33(47)20(3)15-19(2)31-27(44)17-21(4)34(48)32(31)39(50)51/h13-14,17,19-20,22-26,28-30,33,36-38,45-48H,12,15-16,18H2,1-11H3,(H,50,51) |
| InChI Key | NZHCPUBOSWFGNA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H63ClO14 |
| Molecular Weight | 839.40 g/mol |
| Exact Mass | 838.3906344 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| NSC359239 |
| 75283-06-6 |
| Noboritomycin A, monosodium salt |
| Neuro_000197 |
| CHEMBL1968637 |
| SCHEMBL11379022 |
| NSC-359239 |
| STREPTOMYCES MALACHITOFUSCUS (X-14766A) |
| X-14766A (STREPTOMYCES MALACHITOFUSCUS) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.8661 | 86.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6071 | 60.71% |
| OATP2B1 inhibitior | - | 0.7218 | 72.18% |
| OATP1B1 inhibitior | + | 0.8084 | 80.84% |
| OATP1B3 inhibitior | + | 0.8390 | 83.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | + | 0.7585 | 75.85% |
| P-glycoprotein substrate | + | 0.7243 | 72.43% |
| CYP3A4 substrate | + | 0.7370 | 73.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | - | 0.7251 | 72.51% |
| CYP2C19 inhibition | - | 0.8376 | 83.76% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.8589 | 85.89% |
| CYP2C8 inhibition | + | 0.7960 | 79.60% |
| CYP inhibitory promiscuity | - | 0.6565 | 65.65% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8338 | 83.38% |
| Carcinogenicity (trinary) | Non-required | 0.4376 | 43.76% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.7551 | 75.51% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4777 | 47.77% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7711 | 77.11% |
| Acute Oral Toxicity (c) | III | 0.4607 | 46.07% |
| Estrogen receptor binding | + | 0.8131 | 81.31% |
| Androgen receptor binding | + | 0.7851 | 78.51% |
| Thyroid receptor binding | + | 0.5261 | 52.61% |
| Glucocorticoid receptor binding | + | 0.7928 | 79.28% |
| Aromatase binding | + | 0.6976 | 69.76% |
| PPAR gamma | + | 0.7944 | 79.44% |
| Honey bee toxicity | - | 0.6640 | 66.40% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 96.91% | 95.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.76% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.13% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.93% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.74% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.31% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.75% | 96.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.88% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.05% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.04% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.82% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.99% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.95% | 90.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.21% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.81% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.77% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.59% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.38% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.24% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.15% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.91% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.76% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.21% | 97.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.84% | 93.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.75% | 86.92% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.43% | 89.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.48% | 92.29% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.47% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.31% | 99.15% |
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 | 434840 |
| LOTUS | LTS0238055 |
| wikiData | Q105187990 |