[(2R,4aR,7R,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] carbamate
| Internal ID | 45edcbe7-e94f-49c0-a344-c701347df143 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R,4aR,7R,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] carbamate |
| SMILES (Canonical) | CC1(C2CCC3CC(CC=C3C2(CCC1OC(=O)N)C)(C)C=C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H](C([C@H]1CC[C@@H]3C2=CC[C@@](C3)(C)C=C)(C)C)OC(=O)N |
| InChI | InChI=1S/C21H33NO2/c1-6-20(4)11-9-15-14(13-20)7-8-16-19(2,3)17(24-18(22)23)10-12-21(15,16)5/h6,9,14,16-17H,1,7-8,10-13H2,2-5H3,(H2,22,23)/t14-,16+,17+,20+,21-/m0/s1 |
| InChI Key | KRMRAHISZMONCP-UULNXAQQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H33NO2 |
| Molecular Weight | 331.50 g/mol |
| Exact Mass | 331.251129295 g/mol |
| Topological Polar Surface Area (TPSA) | 52.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2R,4aR,7R,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/0ad0f370-7e7e-11ee-9134-53df6832f002.jpg "2D Structure of [(2R,4aR,7R,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5307 | 53.07% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4951 | 49.51% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9316 | 93.16% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6297 | 62.97% |
| P-glycoprotein inhibitior | - | 0.6374 | 63.74% |
| P-glycoprotein substrate | - | 0.8374 | 83.74% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 0.8160 | 81.60% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.6159 | 61.59% |
| CYP2C9 inhibition | - | 0.6489 | 64.89% |
| CYP2C19 inhibition | + | 0.6125 | 61.25% |
| CYP2D6 inhibition | - | 0.8849 | 88.49% |
| CYP1A2 inhibition | - | 0.6449 | 64.49% |
| CYP2C8 inhibition | + | 0.5129 | 51.29% |
| CYP inhibitory promiscuity | + | 0.5518 | 55.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.4836 | 48.36% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.6953 | 69.53% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7097 | 70.97% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7621 | 76.21% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7220 | 72.20% |
| Acute Oral Toxicity (c) | III | 0.4842 | 48.42% |
| Estrogen receptor binding | + | 0.8763 | 87.63% |
| Androgen receptor binding | + | 0.5263 | 52.63% |
| Thyroid receptor binding | + | 0.5720 | 57.20% |
| Glucocorticoid receptor binding | + | 0.7728 | 77.28% |
| Aromatase binding | + | 0.6300 | 63.00% |
| PPAR gamma | + | 0.5974 | 59.74% |
| Honey bee toxicity | - | 0.7952 | 79.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.43% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.34% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.62% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.85% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.48% | 94.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.26% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.10% | 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 | 162950103 |
| LOTUS | LTS0094854 |
| wikiData | Q105145120 |