methyl (1S,5R,9R,10S,13R,15R)-15-hydroxy-5,9-dimethyl-17-oxapentacyclo[11.4.1.01,15.04,13.05,10]octadec-3-ene-9-carboxylate
| Internal ID | cb0882b7-b444-4981-93f0-69ef2f207f56 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1S,5R,9R,10S,13R,15R)-15-hydroxy-5,9-dimethyl-17-oxapentacyclo[11.4.1.01,15.04,13.05,10]octadec-3-ene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-17-7-4-8-18(2,16(22)24-3)14(17)5-9-19-11-20(23)13-25-21(20,12-19)10-6-15(17)19/h6,14,23H,4-5,7-13H2,1-3H3/t14-,17+,18+,19+,20+,21-/m0/s1 |
| InChI Key | SXNPUUNRLOAOFB-CZWVYTADSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl (1S,5R,9R,10S,13R,15R)-15-hydroxy-5,9-dimethyl-17-oxapentacyclo[11.4.1.01,15.04,13.05,10]octadec-3-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3c2a00f0-831d-11ee-bb53-172b585ec22c.jpg "2D Structure of methyl (1S,5R,9R,10S,13R,15R)-15-hydroxy-5,9-dimethyl-17-oxapentacyclo[11.4.1.01,15.04,13.05,10]octadec-3-ene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.8119 | 81.19% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7454 | 74.54% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5825 | 58.25% |
| P-glycoprotein inhibitior | - | 0.7267 | 72.67% |
| P-glycoprotein substrate | - | 0.6887 | 68.87% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.8564 | 85.64% |
| CYP2C9 inhibition | - | 0.6810 | 68.10% |
| CYP2C19 inhibition | - | 0.7321 | 73.21% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.7046 | 70.46% |
| CYP2C8 inhibition | + | 0.4619 | 46.19% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5849 | 58.49% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8808 | 88.08% |
| Skin irritation | - | 0.6026 | 60.26% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5115 | 51.15% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8576 | 85.76% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5552 | 55.52% |
| Acute Oral Toxicity (c) | III | 0.4620 | 46.20% |
| Estrogen receptor binding | + | 0.7708 | 77.08% |
| Androgen receptor binding | + | 0.7084 | 70.84% |
| Thyroid receptor binding | + | 0.6147 | 61.47% |
| Glucocorticoid receptor binding | + | 0.5767 | 57.67% |
| Aromatase binding | + | 0.7095 | 70.95% |
| PPAR gamma | - | 0.5278 | 52.78% |
| Honey bee toxicity | - | 0.8284 | 82.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9598 | 95.98% |
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 | 98.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.61% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.00% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.76% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.20% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.07% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.19% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.82% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.46% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.23% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100967713 |
| LOTUS | LTS0077219 |
| wikiData | Q105263224 |