3-O-[[(1R,4aS,4bR,7R,9S,10aR)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 1-O-methyl propanedioate
| Internal ID | 9b2fb2ef-2c97-4547-b034-100bae15f43a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-O-[[(1R,4aS,4bR,7R,9S,10aR)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 1-O-methyl propanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O5/c1-6-22(2)11-8-17-16(14-22)18(25)12-19-23(3,9-7-10-24(17,19)4)15-29-21(27)13-20(26)28-5/h6,14,17-19,25H,1,7-13,15H2,2-5H3/t17-,18-,19-,22-,23-,24+/m0/s1 |
| InChI Key | GMVLPNUKNBYSLA-RJKARWBRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-O-[[(1R,4aS,4bR,7R,9S,10aR)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 1-O-methyl propanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/5cf7c010-8645-11ee-9ebc-753eaec1b3d4.jpg "2D Structure of 3-O-[[(1R,4aS,4bR,7R,9S,10aR)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 1-O-methyl propanedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.5604 | 56.04% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8267 | 82.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9066 | 90.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5521 | 55.21% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.5774 | 57.74% |
| P-glycoprotein substrate | - | 0.6824 | 68.24% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.6926 | 69.26% |
| CYP2C9 inhibition | - | 0.8226 | 82.26% |
| CYP2C19 inhibition | - | 0.8433 | 84.33% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.7201 | 72.01% |
| CYP2C8 inhibition | + | 0.5321 | 53.21% |
| CYP inhibitory promiscuity | - | 0.9352 | 93.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6875 | 68.75% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4529 | 45.29% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5621 | 56.21% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7167 | 71.67% |
| Acute Oral Toxicity (c) | III | 0.7915 | 79.15% |
| Estrogen receptor binding | + | 0.7787 | 77.87% |
| Androgen receptor binding | + | 0.5505 | 55.05% |
| Thyroid receptor binding | + | 0.6261 | 62.61% |
| Glucocorticoid receptor binding | + | 0.8077 | 80.77% |
| Aromatase binding | + | 0.6986 | 69.86% |
| PPAR gamma | + | 0.6435 | 64.35% |
| Honey bee toxicity | - | 0.7499 | 74.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.49% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.92% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.77% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.51% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.55% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.13% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.70% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.29% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.24% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.54% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.58% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.83% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.30% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.24% | 93.03% |
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 | 56954818 |
| LOTUS | LTS0116080 |
| wikiData | Q105012187 |