[9-Hydroxy-6-(1-hydroxypropan-2-yl)-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
| Internal ID | e41a4d3a-1f93-4a23-8ee5-fa2d585464f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [9-hydroxy-6-(1-hydroxypropan-2-yl)-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-12-6-9-18(26-15(4)24)22(5,25)21-20-16(14(3)11-23)8-7-13(2)19(20)17(10-12)27-21/h6-7,14,16-21,23,25H,8-11H2,1-5H3 |
| InChI Key | RNVBRXFRQSSZBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [9-Hydroxy-6-(1-hydroxypropan-2-yl)-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bfd75c40-7eed-11ee-a4bf-75d96abd0506.jpg "2D Structure of [9-Hydroxy-6-(1-hydroxypropan-2-yl)-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | + | 0.6698 | 66.98% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7279 | 72.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6155 | 61.55% |
| P-glycoprotein inhibitior | - | 0.6446 | 64.46% |
| P-glycoprotein substrate | - | 0.5977 | 59.77% |
| CYP3A4 substrate | + | 0.6377 | 63.77% |
| CYP2C9 substrate | - | 0.6140 | 61.40% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.6590 | 65.90% |
| CYP2C9 inhibition | - | 0.8360 | 83.60% |
| CYP2C19 inhibition | - | 0.8746 | 87.46% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.6963 | 69.63% |
| CYP2C8 inhibition | - | 0.7489 | 74.89% |
| CYP inhibitory promiscuity | - | 0.6751 | 67.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.5962 | 59.62% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3765 | 37.65% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5260 | 52.60% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8631 | 86.31% |
| Acute Oral Toxicity (c) | III | 0.5478 | 54.78% |
| Estrogen receptor binding | + | 0.7511 | 75.11% |
| Androgen receptor binding | + | 0.5949 | 59.49% |
| Thyroid receptor binding | - | 0.5695 | 56.95% |
| Glucocorticoid receptor binding | + | 0.7901 | 79.01% |
| Aromatase binding | + | 0.5342 | 53.42% |
| PPAR gamma | + | 0.6791 | 67.91% |
| Honey bee toxicity | - | 0.8184 | 81.84% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.18% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.22% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.63% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.12% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.87% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.76% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.56% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.07% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75576462 |
| LOTUS | LTS0264646 |
| wikiData | Q105241855 |