Methyl 8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | f05f5693-8c6c-418c-bb16-3571dc569205 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl 8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C1(C3CCC4CC3(C(C2)O)C(=O)C4=C)C)(C)C(=O)OC |
| SMILES (Isomeric) | CC(=O)OC1CCC(C2C1(C3CCC4CC3(C(C2)O)C(=O)C4=C)C)(C)C(=O)OC |
| InChI | InChI=1S/C23H32O6/c1-12-14-6-7-15-22(4)16(10-17(25)23(15,11-14)19(12)26)21(3,20(27)28-5)9-8-18(22)29-13(2)24/h14-18,25H,1,6-11H2,2-5H3 |
| InChI Key | NDWPEDCLBQDNDU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/87189a60-862d-11ee-ba32-e168fd63da8d.jpg "2D Structure of Methyl 8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.5657 | 56.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7479 | 74.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | - | 0.3162 | 31.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6874 | 68.74% |
| BSEP inhibitior | - | 0.6212 | 62.12% |
| P-glycoprotein inhibitior | - | 0.5440 | 54.40% |
| P-glycoprotein substrate | - | 0.6201 | 62.01% |
| CYP3A4 substrate | + | 0.6917 | 69.17% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.7873 | 78.73% |
| CYP2C9 inhibition | - | 0.6795 | 67.95% |
| CYP2C19 inhibition | - | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | - | 0.6164 | 61.64% |
| CYP2C8 inhibition | - | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | - | 0.9642 | 96.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8892 | 88.92% |
| Skin irritation | + | 0.5878 | 58.78% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7113 | 71.13% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5800 | 58.00% |
| skin sensitisation | - | 0.8124 | 81.24% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6009 | 60.09% |
| Acute Oral Toxicity (c) | II | 0.3810 | 38.10% |
| Estrogen receptor binding | + | 0.8283 | 82.83% |
| Androgen receptor binding | + | 0.6153 | 61.53% |
| Thyroid receptor binding | + | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | + | 0.7671 | 76.71% |
| Aromatase binding | + | 0.5536 | 55.36% |
| PPAR gamma | + | 0.7016 | 70.16% |
| Honey bee toxicity | - | 0.7619 | 76.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.00% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.28% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.78% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.36% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.13% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.77% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.76% | 93.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.59% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.07% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.03% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.97% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.62% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.42% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.18% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.57% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.53% | 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 | 75633015 |
| LOTUS | LTS0244840 |
| wikiData | Q105177750 |