4-Hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid
| Internal ID | fdcd3b57-ae30-4b19-b9ac-23e9e1877edf |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid |
| SMILES (Canonical) | CC12CCCC3(C1C(C45C3CC(CC4)(C(=C)C5)O)C(=O)O)COC2=O |
| SMILES (Isomeric) | CC12CCCC3(C1C(C45C3CC(CC4)(C(=C)C5)O)C(=O)O)COC2=O |
| InChI | InChI=1S/C20H26O5/c1-11-8-18-6-7-20(11,24)9-12(18)19-5-3-4-17(2,16(23)25-10-19)14(19)13(18)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22) |
| InChI Key | AOCGDEBRRYMQKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/894a3130-7f4f-11ee-bf2a-f5f7d3e1c1fe.jpg "2D Structure of 4-Hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.6338 | 63.38% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8411 | 84.11% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5271 | 52.71% |
| BSEP inhibitior | - | 0.8695 | 86.95% |
| P-glycoprotein inhibitior | - | 0.8977 | 89.77% |
| P-glycoprotein substrate | - | 0.7942 | 79.42% |
| CYP3A4 substrate | + | 0.5982 | 59.82% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.7913 | 79.13% |
| CYP2C9 inhibition | - | 0.9289 | 92.89% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8137 | 81.37% |
| CYP2C8 inhibition | - | 0.7867 | 78.67% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8304 | 83.04% |
| Skin irritation | + | 0.5347 | 53.47% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6319 | 63.19% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8375 | 83.75% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7489 | 74.89% |
| Acute Oral Toxicity (c) | III | 0.4990 | 49.90% |
| Estrogen receptor binding | + | 0.8525 | 85.25% |
| Androgen receptor binding | + | 0.5557 | 55.57% |
| Thyroid receptor binding | + | 0.5939 | 59.39% |
| Glucocorticoid receptor binding | + | 0.7395 | 73.95% |
| Aromatase binding | + | 0.6492 | 64.92% |
| PPAR gamma | - | 0.4872 | 48.72% |
| Honey bee toxicity | - | 0.8978 | 89.78% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.58% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.54% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.24% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.17% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.18% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.62% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.36% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.95% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.79% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.74% | 97.09% |
| PubChem | 162848966 |
| LOTUS | LTS0045086 |
| wikiData | Q104915534 |