Noboritomycin A
| Internal ID | 9e2f5b25-661f-498f-a65b-cde65781c215 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 6-[(2S,4R,5S,6S,8R)-8-[(1R,2R,3S,5S,7R,9S,10S,12R,15R)-3-[(2R,4R,5S)-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]-2-hydroxy-3-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H64O14/c1-12-53-40(51)37-29(44)19-31(54-37)41(10)38(52-11)27(9)43(56-41)30(45)15-16-42(57-43)24(6)18-23(5)36(55-42)26(8)35(48)25(7)33(46)22(4)17-21(3)28-14-13-20(2)34(47)32(28)39(49)50/h13-16,21-27,29-31,33,36-38,44-47H,12,17-19H2,1-11H3,(H,49,50)/t21-,22+,23-,24+,25-,26-,27+,29+,30+,31+,33-,36-,37-,38+,41-,42-,43-/m0/s1 |
| InChI Key | HENKHDHCZSYXMA-YLHLCEQLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H64O14 |
| Molecular Weight | 805.00 g/mol |
| Exact Mass | 804.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9645 | 96.45% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 0.7220 | 72.20% |
| OATP1B1 inhibitior | + | 0.8154 | 81.54% |
| OATP1B3 inhibitior | + | 0.8174 | 81.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9394 | 93.94% |
| P-glycoprotein inhibitior | + | 0.7655 | 76.55% |
| P-glycoprotein substrate | + | 0.7391 | 73.91% |
| CYP3A4 substrate | + | 0.7309 | 73.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.6680 | 66.80% |
| CYP2C9 inhibition | - | 0.7709 | 77.09% |
| CYP2C19 inhibition | - | 0.8968 | 89.68% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.8691 | 86.91% |
| CYP2C8 inhibition | + | 0.7899 | 78.99% |
| CYP inhibitory promiscuity | - | 0.7640 | 76.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5528 | 55.28% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4504 | 45.04% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8262 | 82.62% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8819 | 88.19% |
| Acute Oral Toxicity (c) | III | 0.3656 | 36.56% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | + | 0.7766 | 77.66% |
| Thyroid receptor binding | + | 0.5335 | 53.35% |
| Glucocorticoid receptor binding | + | 0.8158 | 81.58% |
| Aromatase binding | + | 0.6987 | 69.87% |
| PPAR gamma | + | 0.7980 | 79.80% |
| Honey bee toxicity | - | 0.6793 | 67.93% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 | 98.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.53% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.05% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.56% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.41% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.28% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.88% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.66% | 95.34% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.50% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.84% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.80% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.07% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.38% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.42% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.34% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.50% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.72% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.54% | 97.79% |
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 | 139589139 |
| LOTUS | LTS0030994 |
| wikiData | Q105026929 |