methyl (1S,4R,6R,8S,9R)-8-hydroxy-9,13-dimethyl-5-oxo-6-propan-2-yl-15-oxatetracyclo[6.6.1.01,10.04,9]pentadeca-2,12-diene-3-carboxylate
| Internal ID | 40b1f07e-4884-4067-9131-cbd7b7f59a49 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (1S,4R,6R,8S,9R)-8-hydroxy-9,13-dimethyl-5-oxo-6-propan-2-yl-15-oxatetracyclo[6.6.1.01,10.04,9]pentadeca-2,12-diene-3-carboxylate |
| SMILES (Canonical) | CC1=CCC2C3(C4C(=CC2(C1)OC3(CC(C4=O)C(C)C)O)C(=O)OC)C |
| SMILES (Isomeric) | CC1=CCC2[C@@]3([C@@H]4C(=C[C@]2(C1)O[C@]3(C[C@@H](C4=O)C(C)C)O)C(=O)OC)C |
| InChI | InChI=1S/C21H28O5/c1-11(2)13-10-21(24)19(4)15-7-6-12(3)8-20(15,26-21)9-14(18(23)25-5)16(19)17(13)22/h6,9,11,13,15-16,24H,7-8,10H2,1-5H3/t13-,15?,16-,19-,20+,21+/m1/s1 |
| InChI Key | YCCFPGXRDHAKID-CVDXPWEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4R,6R,8S,9R)-8-hydroxy-9,13-dimethyl-5-oxo-6-propan-2-yl-15-oxatetracyclo[6.6.1.01,10.04,9]pentadeca-2,12-diene-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/155bb9b0-86cb-11ee-9733-5fa4b5806454.jpg "2D Structure of methyl (1S,4R,6R,8S,9R)-8-hydroxy-9,13-dimethyl-5-oxo-6-propan-2-yl-15-oxatetracyclo[6.6.1.01,10.04,9]pentadeca-2,12-diene-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5893 | 58.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7216 | 72.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5291 | 52.91% |
| P-glycoprotein inhibitior | - | 0.6882 | 68.82% |
| P-glycoprotein substrate | - | 0.5274 | 52.74% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | + | 0.5437 | 54.37% |
| CYP2C9 inhibition | - | 0.7749 | 77.49% |
| CYP2C19 inhibition | - | 0.8247 | 82.47% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.7675 | 76.75% |
| CYP2C8 inhibition | - | 0.7152 | 71.52% |
| CYP inhibitory promiscuity | - | 0.8646 | 86.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5569 | 55.69% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.5687 | 56.87% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5192 | 51.92% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.7441 | 74.41% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7318 | 73.18% |
| Acute Oral Toxicity (c) | III | 0.4333 | 43.33% |
| Estrogen receptor binding | + | 0.7811 | 78.11% |
| Androgen receptor binding | + | 0.6874 | 68.74% |
| Thyroid receptor binding | + | 0.6312 | 63.12% |
| Glucocorticoid receptor binding | + | 0.6321 | 63.21% |
| Aromatase binding | - | 0.5585 | 55.85% |
| PPAR gamma | + | 0.6667 | 66.67% |
| Honey bee toxicity | - | 0.8413 | 84.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 97.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.54% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.85% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.61% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.20% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.22% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.54% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163190313 |
| LOTUS | LTS0217753 |
| wikiData | Q105346194 |