Cryptoporic acid J
| Internal ID | 16b48560-551b-4f44-872d-b02e531b417d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-10,27-bis(methoxycarbonyl)-26-(2-methoxy-2-oxoethyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontan-9-yl]acetic acid |
| SMILES (Canonical) | CC12CCCC3(C1CCC(=C)C3COC(C(C(=O)OCC4(CCCC5(C4CCC(=C)C5COC(C(C(=O)OC2)CC(=O)O)C(=O)OC)C)C)CC(=O)OC)C(=O)OC)C |
| SMILES (Isomeric) | C[C@@]12CCC[C@]3([C@H]1CCC(=C)[C@@H]3CO[C@H]([C@@H](C(=O)OC[C@@]4(CCC[C@]5([C@H]4CCC(=C)[C@@H]5CO[C@H]([C@@H](C(=O)OC2)CC(=O)O)C(=O)OC)C)C)CC(=O)OC)C(=O)OC)C |
| InChI | InChI=1S/C45H66O14/c1-26-12-15-33-43(4)17-11-18-44(33,5)30(26)22-56-36(40(51)54-8)28(20-34(46)47)38(49)58-24-42(3)16-10-19-45(6)31(27(2)13-14-32(42)45)23-57-37(41(52)55-9)29(21-35(48)53-7)39(50)59-25-43/h28-33,36-37H,1-2,10-25H2,3-9H3,(H,46,47)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1 |
| InChI Key | IKZJSLQXHCPYJG-VTRNTCPLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H66O14 |
| Molecular Weight | 831.00 g/mol |
| Exact Mass | 830.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL4878258 |
| Cryptoporic acid D trimethyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9596 | 95.96% |
| Caco-2 | - | 0.8442 | 84.42% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7576 | 75.76% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.7962 | 79.62% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | + | 0.9361 | 93.61% |
| P-glycoprotein inhibitior | + | 0.7803 | 78.03% |
| P-glycoprotein substrate | - | 0.5173 | 51.73% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.6408 | 64.08% |
| CYP2C9 inhibition | - | 0.9129 | 91.29% |
| CYP2C19 inhibition | - | 0.9001 | 90.01% |
| CYP2D6 inhibition | - | 0.9629 | 96.29% |
| CYP1A2 inhibition | - | 0.8803 | 88.03% |
| CYP2C8 inhibition | + | 0.5999 | 59.99% |
| CYP inhibitory promiscuity | - | 0.9764 | 97.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5756 | 57.56% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.5530 | 55.30% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4546 | 45.46% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6222 | 62.22% |
| skin sensitisation | - | 0.8483 | 84.83% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8017 | 80.17% |
| Acute Oral Toxicity (c) | III | 0.5483 | 54.83% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | + | 0.7760 | 77.60% |
| Thyroid receptor binding | - | 0.5064 | 50.64% |
| Glucocorticoid receptor binding | + | 0.7469 | 74.69% |
| Aromatase binding | + | 0.6458 | 64.58% |
| PPAR gamma | + | 0.7135 | 71.35% |
| Honey bee toxicity | - | 0.8027 | 80.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 96.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.31% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.17% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.76% | 99.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.05% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.71% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.42% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.77% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.52% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.69% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.65% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.29% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.97% | 91.49% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.30% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.03% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585462 |
| LOTUS | LTS0236343 |
| wikiData | Q77423000 |