(9-Hydroxy-1-methyl-6-methylidene-12-oxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-13-yl)methyl acetate
| Internal ID | d9958089-8fb1-4f3f-be74-84e700c911ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (9-hydroxy-1-methyl-6-methylidene-12-oxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-13-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12CCCC3(C1C(C(C45C3CCC(C4)C(=C)C5)O)OC2=O)C |
| SMILES (Isomeric) | CC(=O)OCC12CCCC3(C1C(C(C45C3CCC(C4)C(=C)C5)O)OC2=O)C |
| InChI | InChI=1S/C22H30O5/c1-12-9-22-10-14(12)5-6-15(22)20(3)7-4-8-21(11-26-13(2)23)17(20)16(18(22)24)27-19(21)25/h14-18,24H,1,4-11H2,2-3H3 |
| InChI Key | IINCIYXMKLMTLV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9-Hydroxy-1-methyl-6-methylidene-12-oxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-13-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/af918ac0-8042-11ee-b273-ff0dc817357a.jpg "2D Structure of (9-Hydroxy-1-methyl-6-methylidene-12-oxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-13-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | - | 0.5399 | 53.99% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5738 | 57.38% |
| BSEP inhibitior | - | 0.6603 | 66.03% |
| P-glycoprotein inhibitior | - | 0.7183 | 71.83% |
| P-glycoprotein substrate | - | 0.6497 | 64.97% |
| CYP3A4 substrate | + | 0.6661 | 66.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.6492 | 64.92% |
| CYP2C9 inhibition | - | 0.5627 | 56.27% |
| CYP2C19 inhibition | - | 0.7432 | 74.32% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.6116 | 61.16% |
| CYP2C8 inhibition | - | 0.6179 | 61.79% |
| CYP inhibitory promiscuity | - | 0.7521 | 75.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6337 | 63.37% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8882 | 88.82% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5657 | 56.57% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5014 | 50.14% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5539 | 55.39% |
| Acute Oral Toxicity (c) | III | 0.4284 | 42.84% |
| Estrogen receptor binding | + | 0.8169 | 81.69% |
| Androgen receptor binding | + | 0.6402 | 64.02% |
| Thyroid receptor binding | + | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.7443 | 74.43% |
| Aromatase binding | + | 0.6436 | 64.36% |
| PPAR gamma | - | 0.5352 | 53.52% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.92% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.00% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.60% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.15% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.79% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.20% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.65% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.21% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.23% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.06% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.80% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162943521 |
| LOTUS | LTS0016780 |
| wikiData | Q105113629 |