Neocaesalpin L
| Internal ID | 4758c720-f115-4438-b15d-bf4c474d2c05 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1S,4aR,5S,6R,6aS,7S,10aR,11aS,11bS)-5,6-diacetyloxy-4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2(C1(C3CC4(C(=CC(=O)O4)C(C3C(C2OC(=O)C)OC(=O)C)(C)O)O)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C[C@@]4(C(=CC(=O)O4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)O)C)O)(C)C |
| InChI | InChI=1S/C26H36O11/c1-12(27)34-17-8-9-22(4,5)26(33)21(36-14(3)29)20(35-13(2)28)19-15(23(17,26)6)11-25(32)16(24(19,7)31)10-18(30)37-25/h10,15,17,19-21,31-33H,8-9,11H2,1-7H3/t15-,17-,19-,20+,21-,23-,24+,25+,26+/m0/s1 |
| InChI Key | OXWMFXBPLWSUMS-UPCXZGNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O11 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 952473-86-8 |
| AKOS040762783 |
| [(1S,4aR,5S,6R,6aS,7S,10aR,11aS,11bS)-5,6-diacetyloxy-4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.6620 | 66.20% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7609 | 76.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.8134 | 81.34% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5103 | 51.03% |
| BSEP inhibitior | + | 0.6621 | 66.21% |
| P-glycoprotein inhibitior | + | 0.7170 | 71.70% |
| P-glycoprotein substrate | - | 0.5904 | 59.04% |
| CYP3A4 substrate | + | 0.6959 | 69.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.6412 | 64.12% |
| CYP2C9 inhibition | - | 0.7269 | 72.69% |
| CYP2C19 inhibition | - | 0.8522 | 85.22% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.7406 | 74.06% |
| CYP2C8 inhibition | - | 0.6509 | 65.09% |
| CYP inhibitory promiscuity | - | 0.8443 | 84.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4904 | 49.04% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8848 | 88.48% |
| Skin irritation | + | 0.5610 | 56.10% |
| Skin corrosion | - | 0.8950 | 89.50% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5192 | 51.92% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5452 | 54.52% |
| skin sensitisation | - | 0.8125 | 81.25% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6107 | 61.07% |
| Acute Oral Toxicity (c) | I | 0.4185 | 41.85% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.7112 | 71.12% |
| Thyroid receptor binding | + | 0.5775 | 57.75% |
| Glucocorticoid receptor binding | + | 0.6971 | 69.71% |
| Aromatase binding | + | 0.7365 | 73.65% |
| PPAR gamma | + | 0.6581 | 65.81% |
| Honey bee toxicity | - | 0.7988 | 79.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 97.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.18% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.15% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.53% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.58% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.75% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.79% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.45% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.10% | 81.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.13% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.79% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.81% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.97% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.15% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.48% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.27% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102292460 |
| LOTUS | LTS0168290 |
| wikiData | Q105203011 |