(-)-Spiculoic acid A
| Internal ID | 7b44b8be-e5c2-4111-9ed0-439797b4592a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | (1S,3S,3aR,4R,5S,7aR)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22+,23-,26-,27-/m0/s1 |
| InChI Key | ALLQJQBDLUMIQH-SVGSLFQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O3 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| DTXSID501043862 |
| 910333-81-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5961 | 59.61% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8331 | 83.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8137 | 81.37% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9753 | 97.53% |
| P-glycoprotein inhibitior | - | 0.4443 | 44.43% |
| P-glycoprotein substrate | - | 0.6234 | 62.34% |
| CYP3A4 substrate | + | 0.5566 | 55.66% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.6047 | 60.47% |
| CYP2C9 inhibition | - | 0.6018 | 60.18% |
| CYP2C19 inhibition | - | 0.5677 | 56.77% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.8156 | 81.56% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5315 | 53.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8956 | 89.56% |
| Carcinogenicity (trinary) | Non-required | 0.5244 | 52.44% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9667 | 96.67% |
| Skin irritation | - | 0.5922 | 59.22% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8945 | 89.45% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7013 | 70.13% |
| skin sensitisation | - | 0.5538 | 55.38% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5763 | 57.63% |
| Acute Oral Toxicity (c) | III | 0.5214 | 52.14% |
| Estrogen receptor binding | + | 0.6590 | 65.90% |
| Androgen receptor binding | + | 0.6828 | 68.28% |
| Thyroid receptor binding | + | 0.6513 | 65.13% |
| Glucocorticoid receptor binding | + | 0.7530 | 75.30% |
| Aromatase binding | + | 0.6863 | 68.63% |
| PPAR gamma | - | 0.5462 | 54.62% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.04% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.88% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.09% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.60% | 97.50% |
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 | 15950180 |
| LOTUS | LTS0164029 |
| wikiData | Q104914196 |