Bipinnatin M
| Internal ID | 7ea27768-419e-4edc-ac49-dc184f19e063 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl 2-[(1R,2S,4R,6S,10R,12S,13S,14S)-10,13-diacetyloxy-1,14-dihydroxy-4,15-dimethyl-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-9(18),15-dien-12-yl]prop-2-enoate |
| SMILES (Canonical) | CC1=CC2(C3C(O3)(CC4C=C(C(CC(C(C1(O2)O)OC(=O)C)C(=C)C(=O)OC)OC(=O)C)C(=O)O4)C)O |
| SMILES (Isomeric) | CC1=C[C@@]2([C@@H]3[C@](O3)(C[C@H]4C=C([C@@H](C[C@H]([C@@H]([C@]1(O2)O)OC(=O)C)C(=C)C(=O)OC)OC(=O)C)C(=O)O4)C)O |
| InChI | InChI=1S/C25H30O12/c1-11-9-24(30)22-23(5,36-22)10-15-7-17(21(29)35-15)18(33-13(3)26)8-16(12(2)20(28)32-6)19(34-14(4)27)25(11,31)37-24/h7,9,15-16,18-19,22,30-31H,2,8,10H2,1,3-6H3/t15-,16+,18-,19+,22+,23-,24-,25+/m1/s1 |
| InChI Key | XXCSCQVYTNDURK-RHMOXOMNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H30O12 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL404243 |
| NSC732064 |
| NSC-732064 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9036 | 90.36% |
| Caco-2 | - | 0.7378 | 73.78% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5481 | 54.81% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8263 | 82.63% |
| P-glycoprotein inhibitior | + | 0.7534 | 75.34% |
| P-glycoprotein substrate | + | 0.5636 | 56.36% |
| CYP3A4 substrate | + | 0.6896 | 68.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.5277 | 52.77% |
| CYP2C9 inhibition | - | 0.8086 | 80.86% |
| CYP2C19 inhibition | - | 0.8445 | 84.45% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.7296 | 72.96% |
| CYP2C8 inhibition | + | 0.5516 | 55.16% |
| CYP inhibitory promiscuity | - | 0.8367 | 83.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Danger | 0.5153 | 51.53% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8949 | 89.49% |
| Skin irritation | - | 0.6588 | 65.88% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6204 | 62.04% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.7627 | 76.27% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7038 | 70.38% |
| Acute Oral Toxicity (c) | III | 0.3651 | 36.51% |
| Estrogen receptor binding | + | 0.7990 | 79.90% |
| Androgen receptor binding | + | 0.6620 | 66.20% |
| Thyroid receptor binding | + | 0.5904 | 59.04% |
| Glucocorticoid receptor binding | + | 0.7203 | 72.03% |
| Aromatase binding | + | 0.5942 | 59.42% |
| PPAR gamma | + | 0.7392 | 73.92% |
| Honey bee toxicity | - | 0.6784 | 67.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8773 | 87.73% |
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 | 98.27% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.05% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.75% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.39% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.45% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.70% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.26% | 97.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.93% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.71% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.23% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.08% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.41% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.88% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.97% | 80.00% |
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 | 24204496 |
| LOTUS | LTS0201449 |
| wikiData | Q105343960 |