Sublobaric acid
| Internal ID | ed6d595b-6932-4232-93db-c4bf4d63bea8 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3-hydroxy-9-methoxy-6-oxo-1-pentyl-7-propanoylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O8/c1-4-6-7-8-13-19(22(26)27)16(25)11-18-21(13)30-17-10-12(29-3)9-14(15(24)5-2)20(17)23(28)31-18/h9-11,25H,4-8H2,1-3H3,(H,26,27) |
| InChI Key | CJICVZBHNINYQF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H24O8 |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 3-hydroxy-9-methoxy-6-oxo-1-pentyl-7-propanoylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| 3-hydroxy-9-methoxy-6-oxo-1-pentyl-7-propanoylbenzo(b)(1,4)benzodioxepine-2-carboxylic acid |
| RefChem:186253 |
| CHEBI:223983 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8309 | 83.09% |
| Caco-2 | + | 0.5066 | 50.66% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6125 | 61.25% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | - | 0.6026 | 60.26% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | - | 0.4530 | 45.30% |
| P-glycoprotein substrate | - | 0.7229 | 72.29% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| CYP2C9 substrate | + | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.7594 | 75.94% |
| CYP2C9 inhibition | - | 0.8060 | 80.60% |
| CYP2C19 inhibition | - | 0.7398 | 73.98% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.6677 | 66.77% |
| CYP2C8 inhibition | + | 0.7959 | 79.59% |
| CYP inhibitory promiscuity | - | 0.7751 | 77.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6757 | 67.57% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.5836 | 58.36% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4941 | 49.41% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5109 | 51.09% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7936 | 79.36% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6006 | 60.06% |
| Acute Oral Toxicity (c) | III | 0.4277 | 42.77% |
| Estrogen receptor binding | + | 0.8348 | 83.48% |
| Androgen receptor binding | + | 0.6655 | 66.55% |
| Thyroid receptor binding | - | 0.6226 | 62.26% |
| Glucocorticoid receptor binding | + | 0.8781 | 87.81% |
| Aromatase binding | + | 0.5766 | 57.66% |
| PPAR gamma | + | 0.7826 | 78.26% |
| Honey bee toxicity | - | 0.8889 | 88.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 98.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.35% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.56% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.72% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.81% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.73% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.54% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.90% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.43% | 91.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.29% | 89.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.05% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.15% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.56% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.71% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.61% | 92.62% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.88% | 92.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.41% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.02% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
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 | 139587758 |
| LOTUS | LTS0038084 |
| wikiData | Q77573341 |