10-Hydroxy-2-(2-methoxypropan-2-yl)-16-(2-methylprop-1-enyl)-7,14,15-trioxahexacyclo[9.5.2.01,12.04,18.06,8.09,13]octadec-3-ene-5,17-dione
| Internal ID | cfdbe43b-8981-48da-b595-2b3cb12eb3c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | 10-hydroxy-2-(2-methoxypropan-2-yl)-16-(2-methylprop-1-enyl)-7,14,15-trioxahexacyclo[9.5.2.01,12.04,18.06,8.09,13]octadec-3-ene-5,17-dione |
| SMILES (Canonical) | CC(=CC1C23C(C=C4C(C2=O)C5C3C(C(C5O)C6C(C4=O)O6)OO1)C(C)(C)OC)C |
| SMILES (Isomeric) | CC(=CC1C23C(C=C4C(C2=O)C5C3C(C(C5O)C6C(C4=O)O6)OO1)C(C)(C)OC)C |
| InChI | InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(21(23)26)13-15(23)18(30-29-11)14(17(13)25)19-20(28-19)16(9)24/h6-7,10-15,17-20,25H,1-5H3 |
| InChI Key | YXOKLDJVQQTVQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-2-(2-methoxypropan-2-yl)-16-(2-methylprop-1-enyl)-7,14,15-trioxahexacyclo[9.5.2.01,12.04,18.06,8.09,13]octadec-3-ene-5,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/56b0dfa0-864c-11ee-9f92-d36abf31dcca.jpg "2D Structure of 10-Hydroxy-2-(2-methoxypropan-2-yl)-16-(2-methylprop-1-enyl)-7,14,15-trioxahexacyclo[9.5.2.01,12.04,18.06,8.09,13]octadec-3-ene-5,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | - | 0.5764 | 57.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6786 | 67.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7725 | 77.25% |
| P-glycoprotein inhibitior | - | 0.4412 | 44.12% |
| P-glycoprotein substrate | - | 0.5916 | 59.16% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 0.7924 | 79.24% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6286 | 62.86% |
| CYP2C9 inhibition | - | 0.8563 | 85.63% |
| CYP2C19 inhibition | - | 0.7100 | 71.00% |
| CYP2D6 inhibition | - | 0.8746 | 87.46% |
| CYP1A2 inhibition | - | 0.8160 | 81.60% |
| CYP2C8 inhibition | - | 0.5689 | 56.89% |
| CYP inhibitory promiscuity | - | 0.7364 | 73.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4763 | 47.63% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.8629 | 86.29% |
| Skin irritation | - | 0.7153 | 71.53% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5591 | 55.91% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5652 | 56.52% |
| skin sensitisation | - | 0.7347 | 73.47% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8184 | 81.84% |
| Acute Oral Toxicity (c) | III | 0.4092 | 40.92% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | + | 0.6675 | 66.75% |
| Thyroid receptor binding | + | 0.6368 | 63.68% |
| Glucocorticoid receptor binding | + | 0.5877 | 58.77% |
| Aromatase binding | + | 0.5554 | 55.54% |
| PPAR gamma | + | 0.6971 | 69.71% |
| Honey bee toxicity | - | 0.5824 | 58.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7948 | 79.48% |
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 | 98.64% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.56% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.98% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.06% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.65% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
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 | 73009860 |
| LOTUS | LTS0157614 |
| wikiData | Q105368000 |