2a,13-Dihydroxy-marasm-7(8)-en-5-oic acid
| Internal ID | 42cbea56-9b04-4642-a675-d30b2013fe68 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,3S,4R,8S)-4-hydroxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridec-9-en-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-12(2)5-9-4-10-6-18-11(16)14(10)8-13(14,3)15(9,17)7-12/h4,9,17H,5-8H2,1-3H3/t9-,13+,14+,15-/m1/s1 |
| InChI Key | MTTMHAIBCSMLNE-JUTUQKRISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7938 | 79.38% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7795 | 77.95% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9543 | 95.43% |
| OATP1B3 inhibitior | + | 0.9726 | 97.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8248 | 82.48% |
| P-glycoprotein inhibitior | - | 0.9494 | 94.94% |
| P-glycoprotein substrate | - | 0.7856 | 78.56% |
| CYP3A4 substrate | + | 0.5661 | 56.61% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8180 | 81.80% |
| CYP3A4 inhibition | - | 0.7632 | 76.32% |
| CYP2C9 inhibition | - | 0.7421 | 74.21% |
| CYP2C19 inhibition | - | 0.7906 | 79.06% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.7202 | 72.02% |
| CYP2C8 inhibition | - | 0.9298 | 92.98% |
| CYP inhibitory promiscuity | - | 0.8574 | 85.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5600 | 56.00% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8446 | 84.46% |
| Skin irritation | - | 0.5987 | 59.87% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7771 | 77.71% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.6979 | 69.79% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7364 | 73.64% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | - | 0.5117 | 51.17% |
| Androgen receptor binding | + | 0.7523 | 75.23% |
| Thyroid receptor binding | - | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.5765 | 57.65% |
| Aromatase binding | - | 0.5126 | 51.26% |
| PPAR gamma | - | 0.5870 | 58.70% |
| Honey bee toxicity | - | 0.8886 | 88.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 96.02% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.65% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.72% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.58% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.28% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.16% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586269 |
| LOTUS | LTS0017658 |
| wikiData | Q77502753 |