[3-Hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
| Internal ID | e0bf9b67-5973-4b17-94d1-6d3a1a99c5dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-12(24)27-17-9-21(3)14-4-5-20(2,19-10-26-19)7-13(14)16(25)6-18(21)22(11-23)8-15(17)22/h4,13,15-19,23,25H,5-11H2,1-3H3 |
| InChI Key | DGJXBEFZZQGODY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8fc53fb0-7f41-11ee-877e-c77d0eab3dbe.jpg "2D Structure of [3-Hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.5519 | 55.19% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7520 | 75.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9126 | 91.26% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6867 | 68.67% |
| P-glycoprotein inhibitior | - | 0.7824 | 78.24% |
| P-glycoprotein substrate | - | 0.5782 | 57.82% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8536 | 85.36% |
| CYP3A4 inhibition | - | 0.7170 | 71.70% |
| CYP2C9 inhibition | - | 0.7580 | 75.80% |
| CYP2C19 inhibition | - | 0.7564 | 75.64% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.7756 | 77.56% |
| CYP2C8 inhibition | + | 0.4614 | 46.14% |
| CYP inhibitory promiscuity | - | 0.8317 | 83.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.6438 | 64.38% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.7205 | 72.05% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5968 | 59.68% |
| skin sensitisation | - | 0.8084 | 80.84% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5761 | 57.61% |
| Acute Oral Toxicity (c) | III | 0.5698 | 56.98% |
| Estrogen receptor binding | + | 0.7157 | 71.57% |
| Androgen receptor binding | + | 0.6114 | 61.14% |
| Thyroid receptor binding | + | 0.5549 | 55.49% |
| Glucocorticoid receptor binding | + | 0.7994 | 79.94% |
| Aromatase binding | + | 0.5946 | 59.46% |
| PPAR gamma | - | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.7142 | 71.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.04% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.00% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.91% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.79% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.74% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.71% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.38% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.51% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163042394 |
| LOTUS | LTS0227838 |
| wikiData | Q104978802 |