[(2R)-2,3-dihydroxypropyl] (1S,4aR,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
| Internal ID | 966b5753-0e79-4de0-8a08-6b2fd0d40da3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(2R)-2,3-dihydroxypropyl] (1S,4aR,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H38O4/c1-15-7-8-18-22(4)11-6-10-21(2,3)17(22)9-12-23(18,5)19(15)20(26)27-14-16(25)13-24/h7,16-19,24-25H,6,8-14H2,1-5H3/t16-,17-,18-,19-,22-,23+/m1/s1 |
| InChI Key | MWAJABGHRMTDDP-FXSVLNLJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H38O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2R)-2,3-dihydroxypropyl] (1S,4aR,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/671d0df0-7fe6-11ee-a708-f1d18923c9b6.jpg "2D Structure of [(2R)-2,3-dihydroxypropyl] (1S,4aR,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | + | 0.5068 | 50.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8343 | 83.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8908 | 89.08% |
| OATP1B3 inhibitior | + | 0.7904 | 79.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.6636 | 66.36% |
| P-glycoprotein inhibitior | - | 0.7070 | 70.70% |
| P-glycoprotein substrate | - | 0.8283 | 82.83% |
| CYP3A4 substrate | + | 0.6508 | 65.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.7570 | 75.70% |
| CYP2C9 inhibition | - | 0.7691 | 76.91% |
| CYP2C19 inhibition | - | 0.8469 | 84.69% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.8338 | 83.38% |
| CYP2C8 inhibition | - | 0.7126 | 71.26% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.8164 | 81.64% |
| Skin corrosion | - | 0.9708 | 97.08% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3696 | 36.96% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6138 | 61.38% |
| skin sensitisation | - | 0.7502 | 75.02% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6246 | 62.46% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.9026 | 90.26% |
| Acute Oral Toxicity (c) | III | 0.5542 | 55.42% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.5329 | 53.29% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.8394 | 83.94% |
| Aromatase binding | + | 0.7535 | 75.35% |
| PPAR gamma | + | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7550 | 75.50% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 98.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.91% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.83% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.68% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.77% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.54% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.68% | 97.50% |
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 | 162946229 |
| LOTUS | LTS0002209 |
| wikiData | Q105173474 |