9a,13-Dihydroxy-marasm-7(8)-en-5-oic acid
| Internal ID | 69911067-49f2-4480-a158-a9639f326b09 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,3R,4R,8R)-8-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)5-10-13(3)8-15(13)9(6-18-11(15)16)4-14(10,17)7-12/h4,10,17H,5-8H2,1-3H3/t10-,13-,14+,15+/m1/s1 |
| InChI Key | LVBOWSGKPSNRHW-RABLLNBGSA-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 | + | 0.8116 | 81.16% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7487 | 74.87% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9515 | 95.15% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8248 | 82.48% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.8292 | 82.92% |
| CYP3A4 substrate | + | 0.5466 | 54.66% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8180 | 81.80% |
| CYP3A4 inhibition | - | 0.8505 | 85.05% |
| CYP2C9 inhibition | - | 0.7136 | 71.36% |
| CYP2C19 inhibition | - | 0.7680 | 76.80% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.7330 | 73.30% |
| CYP2C8 inhibition | - | 0.9072 | 90.72% |
| CYP inhibitory promiscuity | - | 0.8818 | 88.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5708 | 57.08% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8470 | 84.70% |
| Skin irritation | - | 0.6470 | 64.70% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5617 | 56.17% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6835 | 68.35% |
| skin sensitisation | - | 0.6791 | 67.91% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7642 | 76.42% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | - | 0.5431 | 54.31% |
| Androgen receptor binding | + | 0.7110 | 71.10% |
| Thyroid receptor binding | - | 0.5097 | 50.97% |
| Glucocorticoid receptor binding | - | 0.5503 | 55.03% |
| Aromatase binding | + | 0.5276 | 52.76% |
| PPAR gamma | - | 0.7309 | 73.09% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 | 91.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.94% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.90% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.01% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.59% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.49% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.39% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.62% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.77% | 98.95% |
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 | 15346843 |
| LOTUS | LTS0149347 |
| wikiData | Q77502700 |