Cryptoporic acid R
| Internal ID | 0e65d41a-3bcd-43a2-b87b-567b7b7b691f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (2R,3S)-2-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-butoxy-3-butoxycarbonyl-5-oxopentanoic acid |
| SMILES (Canonical) | CCCCOC(=O)CC(C(C(=O)O)OCC1C(=C)CCC2C1(CCCC2(C)CO)C)C(=O)OCCCC |
| SMILES (Isomeric) | CCCCOC(=O)C[C@@H]([C@H](C(=O)O)OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)C(=O)OCCCC |
| InChI | InChI=1S/C29H48O8/c1-6-8-15-35-24(31)17-21(27(34)36-16-9-7-2)25(26(32)33)37-18-22-20(3)11-12-23-28(4,19-30)13-10-14-29(22,23)5/h21-23,25,30H,3,6-19H2,1-2,4-5H3,(H,32,33)/t21-,22-,23-,25+,28-,29+/m0/s1 |
| InChI Key | SXVSSYHDQPCPKI-KXZOCZCFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O8 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | - | 0.6926 | 69.26% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7662 | 76.62% |
| OATP2B1 inhibitior | - | 0.5671 | 56.71% |
| OATP1B1 inhibitior | + | 0.8115 | 81.15% |
| OATP1B3 inhibitior | + | 0.8790 | 87.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6869 | 68.69% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | + | 0.6370 | 63.70% |
| P-glycoprotein substrate | - | 0.5860 | 58.60% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | + | 0.5583 | 55.83% |
| CYP2C9 inhibition | - | 0.8000 | 80.00% |
| CYP2C19 inhibition | - | 0.8020 | 80.20% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.8337 | 83.37% |
| CYP2C8 inhibition | + | 0.6866 | 68.66% |
| CYP inhibitory promiscuity | - | 0.6997 | 69.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6349 | 63.49% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8529 | 85.29% |
| Skin irritation | - | 0.6535 | 65.35% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5251 | 52.51% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6616 | 66.16% |
| Acute Oral Toxicity (c) | III | 0.5580 | 55.80% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | + | 0.7568 | 75.68% |
| Thyroid receptor binding | + | 0.5348 | 53.48% |
| Glucocorticoid receptor binding | + | 0.7727 | 77.27% |
| Aromatase binding | + | 0.6956 | 69.56% |
| PPAR gamma | + | 0.5466 | 54.66% |
| Honey bee toxicity | - | 0.9093 | 90.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6252 | 62.52% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.98% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.66% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.06% | 96.38% |
| CHEMBL268 | P43235 | Cathepsin K | 90.22% | 96.85% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.09% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.74% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.90% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.86% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.59% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.43% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.30% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.27% | 82.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.08% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.84% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.87% | 91.49% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.70% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.40% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.48% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.09% | 95.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.00% | 91.71% |
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 | 132556685 |
| LOTUS | LTS0177901 |
| wikiData | Q105172882 |