(2S)-3-[[(1R,4aS,4bS,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methoxy]propane-1,2-diol
| Internal ID | 52443d20-498e-4c8c-b8ba-11175da64474 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (2S)-3-[[(1R,4aS,4bS,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methoxy]propane-1,2-diol |
| SMILES (Canonical) | CC1=CCC2C3(CCCC(C3CCC2(C1COCC(CO)O)C)(C)C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@]3(CCCC([C@H]3CC[C@]2([C@@H]1COC[C@H](CO)O)C)(C)C)C |
| InChI | InChI=1S/C23H40O3/c1-16-7-8-20-22(4,18(16)15-26-14-17(25)13-24)12-9-19-21(2,3)10-6-11-23(19,20)5/h7,17-20,24-25H,6,8-15H2,1-5H3/t17-,18+,19+,20+,22-,23-/m0/s1 |
| InChI Key | WZPLSURREUEAQW-AKRZJBHZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H40O3 |
| Molecular Weight | 364.60 g/mol |
| Exact Mass | 364.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-3-[[(1R,4aS,4bS,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methoxy]propane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1017a060-863a-11ee-8f7c-bbdf2474aa5d.jpg "2D Structure of (2S)-3-[[(1R,4aS,4bS,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methoxy]propane-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.5704 | 57.04% |
| Blood Brain Barrier | + | 0.8385 | 83.85% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6320 | 63.20% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9192 | 91.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7291 | 72.91% |
| BSEP inhibitior | + | 0.6917 | 69.17% |
| P-glycoprotein inhibitior | - | 0.7513 | 75.13% |
| P-glycoprotein substrate | - | 0.7475 | 74.75% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.7033 | 70.33% |
| CYP2C9 inhibition | - | 0.7630 | 76.30% |
| CYP2C19 inhibition | - | 0.7415 | 74.15% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.6922 | 69.22% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6541 | 65.41% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.7904 | 79.04% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7105 | 71.05% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6763 | 67.63% |
| skin sensitisation | - | 0.6436 | 64.36% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9024 | 90.24% |
| Acute Oral Toxicity (c) | III | 0.5969 | 59.69% |
| Estrogen receptor binding | + | 0.8097 | 80.97% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7179 | 71.79% |
| Glucocorticoid receptor binding | + | 0.8013 | 80.13% |
| Aromatase binding | + | 0.7454 | 74.54% |
| PPAR gamma | + | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7050 | 70.50% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.17% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.43% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.29% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.63% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.47% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.11% | 93.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.54% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.12% | 100.00% |
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 | 163190724 |
| LOTUS | LTS0200272 |
| wikiData | Q105323374 |