3,5-Dihydro-3alpha-hydroxy ML-236C
| Internal ID | a4a5147a-7f31-48ae-ad3f-469771b5189e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4R,6R)-6-[2-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-17,19-20H,2-7,9-10H2,1H3/t11-,13-,14-,15+,16+,17-/m1/s1 |
| InChI Key | MBZWOJPMRBYBGN-RLVGIJBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28O4 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | - | 0.5460 | 54.60% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6622 | 66.22% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.7983 | 79.83% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein inhibitior | - | 0.7617 | 76.17% |
| P-glycoprotein substrate | - | 0.6223 | 62.23% |
| CYP3A4 substrate | + | 0.5458 | 54.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8315 | 83.15% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.9517 | 95.17% |
| CYP2C19 inhibition | - | 0.8958 | 89.58% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.7020 | 70.20% |
| CYP2C8 inhibition | + | 0.4713 | 47.13% |
| CYP inhibitory promiscuity | - | 0.8607 | 86.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5922 | 59.22% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8744 | 87.44% |
| Skin irritation | - | 0.5122 | 51.22% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4027 | 40.27% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6969 | 69.69% |
| skin sensitisation | - | 0.7709 | 77.09% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7058 | 70.58% |
| Acute Oral Toxicity (c) | III | 0.4847 | 48.47% |
| Estrogen receptor binding | + | 0.8023 | 80.23% |
| Androgen receptor binding | + | 0.5863 | 58.63% |
| Thyroid receptor binding | - | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5826 | 58.26% |
| PPAR gamma | - | 0.5209 | 52.09% |
| Honey bee toxicity | - | 0.9218 | 92.18% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9433 | 94.33% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.27% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.90% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.88% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.41% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.96% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.59% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101244085 |
| LOTUS | LTS0102512 |
| wikiData | Q77565411 |