(2R,4aR,4bS,8R,8aR,10aR)-2-ethenyl-2,4a,8-trimethyl-8-[[(E)-2-methylbut-2-enoxy]methyl]-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-8a-ol
| Internal ID | 9c8a2e0f-80e4-4c51-ba43-3661707d6dcb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R,4aR,4bS,8R,8aR,10aR)-2-ethenyl-2,4a,8-trimethyl-8-[[(E)-2-methylbut-2-enoxy]methyl]-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-8a-ol |
| SMILES (Canonical) | CC=C(C)COCC1(CCCC2C1(CCC3C2(CCC(C3)(C)C=C)C)O)C |
| SMILES (Isomeric) | C/C=C(\C)/COC[C@]1(CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@](C3)(C)C=C)C)O)C |
| InChI | InChI=1S/C25H42O2/c1-7-19(3)17-27-18-23(5)12-9-10-21-24(6)15-14-22(4,8-2)16-20(24)11-13-25(21,23)26/h7-8,20-21,26H,2,9-18H2,1,3-6H3/b19-7+/t20-,21+,22-,23-,24-,25-/m1/s1 |
| InChI Key | OZVOQLQAPWZOIF-DEDZIVLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H42O2 |
| Molecular Weight | 374.60 g/mol |
| Exact Mass | 374.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2R,4aR,4bS,8R,8aR,10aR)-2-ethenyl-2,4a,8-trimethyl-8-[[(E)-2-methylbut-2-enoxy]methyl]-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-8a-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3f0f4170-80bc-11ee-b201-f52675c86770.jpg "2D Structure of (2R,4aR,4bS,8R,8aR,10aR)-2-ethenyl-2,4a,8-trimethyl-8-[[(E)-2-methylbut-2-enoxy]methyl]-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-8a-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.5437 | 54.37% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5020 | 50.20% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8803 | 88.03% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7005 | 70.05% |
| P-glycoprotein inhibitior | - | 0.6685 | 66.85% |
| P-glycoprotein substrate | - | 0.7172 | 71.72% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7608 | 76.08% |
| CYP3A4 inhibition | - | 0.7914 | 79.14% |
| CYP2C9 inhibition | - | 0.7911 | 79.11% |
| CYP2C19 inhibition | - | 0.5203 | 52.03% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.8148 | 81.48% |
| CYP2C8 inhibition | + | 0.4786 | 47.86% |
| CYP inhibitory promiscuity | - | 0.9312 | 93.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5829 | 58.29% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.6700 | 67.00% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8595 | 85.95% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7003 | 70.03% |
| skin sensitisation | - | 0.6571 | 65.71% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5234 | 52.34% |
| Acute Oral Toxicity (c) | III | 0.7523 | 75.23% |
| Estrogen receptor binding | + | 0.8596 | 85.96% |
| Androgen receptor binding | + | 0.5536 | 55.36% |
| Thyroid receptor binding | + | 0.6461 | 64.61% |
| Glucocorticoid receptor binding | + | 0.7181 | 71.81% |
| Aromatase binding | + | 0.8459 | 84.59% |
| PPAR gamma | + | 0.5486 | 54.86% |
| Honey bee toxicity | - | 0.7552 | 75.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 | 95.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.78% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.16% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.78% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.91% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.61% | 96.38% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.42% | 92.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.32% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.69% | 94.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.38% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.49% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.31% | 97.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.09% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.41% | 93.00% |
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 | 162880703 |
| LOTUS | LTS0041065 |
| wikiData | Q105204165 |