chlorajaponilide B, (rel)-
| Internal ID | 1df7a7cb-c5b2-4d65-a205-532f274130cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,5S,7R,8S,10S,15S,16S,28E,33S,34S,36R,37R,40S)-10,33,40-trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-3,13,19(39),28-tetraene-9,12,18,22,25,30-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H40O14/c1-15-7-28(42)51-14-36(46)23-9-22(23)34(3)24(36)10-20-18(13-50-27(41)6-5-26(40)49-12-15)32(44)52-37(20)25(34)11-21-17-8-19(17)35(4)33(45)39(48)29(16(2)31(43)53-39)30(37)38(21,35)47/h7,11,17,19,22-25,30,46-48H,5-6,8-10,12-14H2,1-4H3/b15-7+/t17-,19+,22+,23-,24+,25-,30+,34-,35+,36-,37-,38+,39-/m0/s1 |
| InChI Key | CFZSYGYUFBAGCH-QGHUWLITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H40O14 |
| Molecular Weight | 732.70 g/mol |
| Exact Mass | 732.24180595 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEBI:69778 |
| Q27138120 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.8338 | 83.38% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8405 | 84.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8339 | 83.39% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5126 | 51.26% |
| BSEP inhibitior | + | 0.9707 | 97.07% |
| P-glycoprotein inhibitior | + | 0.7882 | 78.82% |
| P-glycoprotein substrate | + | 0.7235 | 72.35% |
| CYP3A4 substrate | + | 0.7218 | 72.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.7665 | 76.65% |
| CYP2C9 inhibition | - | 0.8719 | 87.19% |
| CYP2C19 inhibition | - | 0.9331 | 93.31% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | - | 0.8965 | 89.65% |
| CYP2C8 inhibition | + | 0.7082 | 70.82% |
| CYP inhibitory promiscuity | - | 0.9648 | 96.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | + | 0.6042 | 60.42% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | + | 0.5909 | 59.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8160 | 81.60% |
| Acute Oral Toxicity (c) | III | 0.4756 | 47.56% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.7753 | 77.53% |
| Thyroid receptor binding | + | 0.5201 | 52.01% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | + | 0.6814 | 68.14% |
| PPAR gamma | + | 0.7483 | 74.83% |
| Honey bee toxicity | - | 0.6367 | 63.67% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.94% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.57% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.11% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.46% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.78% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.74% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.87% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.26% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.74% | 94.45% |
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