Caesalpinin MI
| Internal ID | 4600bc76-0495-490e-b50c-19629e482f60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aR,6S,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a,6-diol |
| SMILES (Canonical) | CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(CC2O)O)(C)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4(C[C@@H]2O)O)(C)C)C |
| InChI | InChI=1S/C20H30O3/c1-12-13-6-9-23-16(13)10-14-17(12)15(21)11-20(22)18(2,3)7-5-8-19(14,20)4/h6,9,12,14-15,17,21-22H,5,7-8,10-11H2,1-4H3/t12-,14-,15-,17-,19+,20+/m0/s1 |
| InChI Key | ZSFVRSNKAULQMO-VDHPAURBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7469 | 74.69% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5845 | 58.45% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8646 | 86.46% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7344 | 73.44% |
| P-glycoprotein inhibitior | - | 0.8600 | 86.00% |
| P-glycoprotein substrate | - | 0.6838 | 68.38% |
| CYP3A4 substrate | + | 0.6383 | 63.83% |
| CYP2C9 substrate | - | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.6821 | 68.21% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.7286 | 72.86% |
| CYP2C19 inhibition | - | 0.7725 | 77.25% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.5310 | 53.10% |
| CYP2C8 inhibition | - | 0.6182 | 61.82% |
| CYP inhibitory promiscuity | - | 0.7322 | 73.22% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9719 | 97.19% |
| Skin irritation | - | 0.6411 | 64.11% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7367 | 73.67% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8080 | 80.80% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7359 | 73.59% |
| Acute Oral Toxicity (c) | III | 0.5108 | 51.08% |
| Estrogen receptor binding | + | 0.7079 | 70.79% |
| Androgen receptor binding | + | 0.7125 | 71.25% |
| Thyroid receptor binding | + | 0.7281 | 72.81% |
| Glucocorticoid receptor binding | + | 0.7262 | 72.62% |
| Aromatase binding | + | 0.6734 | 67.34% |
| PPAR gamma | + | 0.5251 | 52.51% |
| Honey bee toxicity | - | 0.8986 | 89.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 | 96.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.04% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.04% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.65% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.27% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.12% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.05% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.86% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.24% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.03% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.36% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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