(1R,3R,4aR,4bS,7S,10aR)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
| Internal ID | 0e67717b-9562-46d7-b9f4-b197e6abffba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,3R,4aR,4bS,7S,10aR)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O5/c1-18(16(23)11-21)7-6-14-12(8-18)4-5-15-19(14,2)9-13(22)10-20(15,3)17(24)25/h8,13-16,21-23H,4-7,9-11H2,1-3H3,(H,24,25)/t13-,14+,15-,16+,18+,19-,20-/m1/s1 |
| InChI Key | UWBQESXNYLGFQE-NPIUQXLJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,3R,4aR,4bS,7S,10aR)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ee836d80-8644-11ee-988f-c77f801a4728.jpg "2D Structure of (1R,3R,4aR,4bS,7S,10aR)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.5377 | 53.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8525 | 85.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | - | 0.2281 | 22.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5883 | 58.83% |
| BSEP inhibitior | + | 0.5959 | 59.59% |
| P-glycoprotein inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein substrate | - | 0.6364 | 63.64% |
| CYP3A4 substrate | + | 0.6010 | 60.10% |
| CYP2C9 substrate | - | 0.8196 | 81.96% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8069 | 80.69% |
| CYP2C9 inhibition | - | 0.8862 | 88.62% |
| CYP2C19 inhibition | - | 0.9066 | 90.66% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.8917 | 89.17% |
| CYP2C8 inhibition | - | 0.8025 | 80.25% |
| CYP inhibitory promiscuity | - | 0.9562 | 95.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7189 | 71.89% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.5449 | 54.49% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7127 | 71.27% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7797 | 77.97% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7782 | 77.82% |
| Acute Oral Toxicity (c) | III | 0.6547 | 65.47% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | + | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | + | 0.8856 | 88.56% |
| Aromatase binding | + | 0.6937 | 69.37% |
| PPAR gamma | - | 0.5649 | 56.49% |
| Honey bee toxicity | - | 0.8913 | 89.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 | 97.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.24% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.19% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.84% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.08% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.13% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.80% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.32% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.42% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.69% | 94.45% |
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 | 163034150 |
| LOTUS | LTS0046039 |
| wikiData | Q105280266 |