(2R,4aS,4bR,8S,8aR,9R,10aS)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,9-diol
| Internal ID | d217f326-307d-4e8e-94c3-3ac1e3e4a5d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (2R,4aS,4bR,8S,8aR,9R,10aS)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-6-13-7-8-14-18(12(13)2)15(21)11-16-19(3,4)17(22)9-10-20(14,16)5/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m1/s1 |
| InChI Key | RCJWLCHBYQFYJT-HUIUSYGUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7007 | 70.07% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5452 | 54.52% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.8850 | 88.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8636 | 86.36% |
| P-glycoprotein inhibitior | - | 0.8934 | 89.34% |
| P-glycoprotein substrate | - | 0.7948 | 79.48% |
| CYP3A4 substrate | + | 0.6491 | 64.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| CYP3A4 inhibition | - | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.8889 | 88.89% |
| CYP2C19 inhibition | - | 0.6823 | 68.23% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8202 | 82.02% |
| CYP2C8 inhibition | - | 0.8224 | 82.24% |
| CYP inhibitory promiscuity | - | 0.7637 | 76.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9414 | 94.14% |
| Skin irritation | + | 0.5231 | 52.31% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7515 | 75.15% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6584 | 65.84% |
| skin sensitisation | + | 0.6438 | 64.38% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7949 | 79.49% |
| Acute Oral Toxicity (c) | III | 0.8057 | 80.57% |
| Estrogen receptor binding | + | 0.6144 | 61.44% |
| Androgen receptor binding | + | 0.5747 | 57.47% |
| Thyroid receptor binding | + | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.6538 | 65.38% |
| Aromatase binding | + | 0.5302 | 53.02% |
| PPAR gamma | - | 0.5082 | 50.82% |
| Honey bee toxicity | - | 0.7089 | 70.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 95.97% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.12% | 83.82% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.79% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.59% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.10% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.19% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.31% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.15% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.44% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162889126 |
| LOTUS | LTS0159122 |
| wikiData | Q105233726 |