Norstaminolactone A
| Internal ID | 29610959-1548-4f8d-bcef-903ce2d63b7b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,4S,6S,7S,8R,9S,10S,11R,12S,13R)-2,7-diacetyloxy-8-benzoyloxy-6-hydroxy-5,5,9,13-tetramethyl-12-(methylaminomethyl)-14-oxo-15,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(C(C(C2(C3C14OC(=O)C(O4)(C(C3OC(=O)C5=CC=CC=C5)CNC)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@]14OC(=O)[C@](O4)([C@H]([C@H]3OC(=O)C5=CC=CC=C5)CNC)C)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)C |
| InChI | InChI=1S/C38H45NO12/c1-20(40)46-26-18-25-35(3,4)30(42)28(47-21(2)41)31(49-33(44)23-16-12-9-13-17-23)36(25,5)29-27(48-32(43)22-14-10-8-11-15-22)24(19-39-7)37(6)34(45)50-38(26,29)51-37/h8-17,24-31,39,42H,18-19H2,1-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37+,38-/m0/s1 |
| InChI Key | HBQNTFBQEGIAOY-CWUCWMPNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H45NO12 |
| Molecular Weight | 707.80 g/mol |
| Exact Mass | 707.29417587 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7319 | 73.19% |
| Caco-2 | - | 0.8173 | 81.73% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4498 | 44.98% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8433 | 84.33% |
| OATP1B3 inhibitior | + | 0.9018 | 90.18% |
| MATE1 inhibitior | - | 0.8620 | 86.20% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9957 | 99.57% |
| P-glycoprotein inhibitior | + | 0.8687 | 86.87% |
| P-glycoprotein substrate | + | 0.5224 | 52.24% |
| CYP3A4 substrate | + | 0.6904 | 69.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7928 | 79.28% |
| CYP3A4 inhibition | - | 0.5334 | 53.34% |
| CYP2C9 inhibition | - | 0.7880 | 78.80% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | - | 0.8426 | 84.26% |
| CYP2C8 inhibition | + | 0.7719 | 77.19% |
| CYP inhibitory promiscuity | - | 0.8208 | 82.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5199 | 51.99% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.7834 | 78.34% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7974 | 79.74% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5586 | 55.86% |
| skin sensitisation | - | 0.8494 | 84.94% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6167 | 61.67% |
| Acute Oral Toxicity (c) | III | 0.4512 | 45.12% |
| Estrogen receptor binding | + | 0.7850 | 78.50% |
| Androgen receptor binding | + | 0.6979 | 69.79% |
| Thyroid receptor binding | + | 0.6628 | 66.28% |
| Glucocorticoid receptor binding | + | 0.7282 | 72.82% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.7466 | 74.66% |
| Honey bee toxicity | - | 0.6959 | 69.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8316 | 83.16% |
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 | 98.23% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 96.64% | 89.76% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.03% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.18% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.52% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.50% | 87.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.84% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.69% | 95.17% |
| CHEMBL5028 | O14672 | ADAM10 | 86.47% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.97% | 97.79% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 85.61% | 89.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.52% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.23% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.13% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.98% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11146922 |
| NPASS | NPC133217 |
| LOTUS | LTS0159415 |
| wikiData | Q104399630 |