chlorajaponilide A
| Internal ID | 4b8e3b97-088b-401a-975c-38f4c88ccdb7 |
| 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)-33,40-dihydroxy-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/C39H40O13/c1-15-7-28(42)50-14-37(46)23-9-22(23)35(3)24(37)10-20-18(13-49-27(41)6-5-26(40)48-12-15)34(45)52-38(20)25(35)11-21-17-8-19(17)36(4)32(43)30-29(16(2)33(44)51-30)31(38)39(21,36)47/h7,11,17,19,22-25,30-31,46-47H,5-6,8-10,12-14H2,1-4H3/b15-7+/t17-,19+,22+,23-,24+,25-,30-,31+,35-,36+,37-,38-,39+/m0/s1 |
| InChI Key | KWQBVPDAXNTKKY-RQRDWLNHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H40O13 |
| Molecular Weight | 716.70 g/mol |
| Exact Mass | 716.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEBI:69777 |
| Q27138119 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.8283 | 82.83% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8405 | 84.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5126 | 51.26% |
| BSEP inhibitior | + | 0.9755 | 97.55% |
| P-glycoprotein inhibitior | + | 0.7990 | 79.90% |
| P-glycoprotein substrate | + | 0.7270 | 72.70% |
| CYP3A4 substrate | + | 0.7299 | 72.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9038 | 90.38% |
| 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 | + | 0.7412 | 74.12% |
| CYP inhibitory promiscuity | - | 0.9648 | 96.48% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9199 | 91.99% |
| Skin irritation | + | 0.6042 | 60.42% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | + | 0.6109 | 61.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8006 | 80.06% |
| Acute Oral Toxicity (c) | III | 0.4756 | 47.56% |
| Estrogen receptor binding | + | 0.8013 | 80.13% |
| Androgen receptor binding | + | 0.7722 | 77.22% |
| Thyroid receptor binding | - | 0.4944 | 49.44% |
| Glucocorticoid receptor binding | + | 0.7974 | 79.74% |
| Aromatase binding | + | 0.7088 | 70.88% |
| PPAR gamma | + | 0.7634 | 76.34% |
| Honey bee toxicity | - | 0.6427 | 64.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 98.01% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.67% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.87% | 99.23% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.79% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.14% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.57% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.98% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.88% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.68% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.70% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.67% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 80.61% | 97.50% |
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compound!
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