(6R)-2-methyl-6-[(1S,2R,3R,6S,7R)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]heptan-4-one
| Internal ID | fc44c94c-bdcb-4b18-b30a-b9c826809684 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | (6R)-2-methyl-6-[(1S,2R,3R,6S,7R)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]heptan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-12(2)10-15(21)11-14(4)16-8-9-20(5)17-7-6-13(3)18(17)19(16)20/h12,14,16-19H,3,6-11H2,1-2,4-5H3/t14-,16-,17-,18+,19-,20+/m1/s1 |
| InChI Key | MJVREFNGXLSWKW-IOFZNDEASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6R)-2-methyl-6-[(1S,2R,3R,6S,7R)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]heptan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6r-2-methyl-6-1s2r3r6s7r-6-methyl-10-methylidene-3-tricyclo530026decanylheptan-4-one.jpg "2D Structure of (6R)-2-methyl-6-[(1S,2R,3R,6S,7R)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]heptan-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.6473 | 64.73% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4408 | 44.08% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.8697 | 86.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein inhibitior | - | 0.6939 | 69.39% |
| P-glycoprotein substrate | - | 0.7969 | 79.69% |
| CYP3A4 substrate | + | 0.6308 | 63.08% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.9026 | 90.26% |
| CYP2C9 inhibition | - | 0.6707 | 67.07% |
| CYP2C19 inhibition | - | 0.6690 | 66.90% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.5274 | 52.74% |
| CYP2C8 inhibition | - | 0.8774 | 87.74% |
| CYP inhibitory promiscuity | - | 0.7961 | 79.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5447 | 54.47% |
| Eye corrosion | - | 0.9213 | 92.13% |
| Eye irritation | - | 0.6902 | 69.02% |
| Skin irritation | + | 0.6141 | 61.41% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6357 | 63.57% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5771 | 57.71% |
| skin sensitisation | + | 0.8059 | 80.59% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5988 | 59.88% |
| Acute Oral Toxicity (c) | III | 0.8269 | 82.69% |
| Estrogen receptor binding | + | 0.7716 | 77.16% |
| Androgen receptor binding | + | 0.6938 | 69.38% |
| Thyroid receptor binding | + | 0.5871 | 58.71% |
| Glucocorticoid receptor binding | + | 0.7837 | 78.37% |
| Aromatase binding | - | 0.5409 | 54.09% |
| PPAR gamma | - | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.8625 | 86.25% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.03% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.98% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.17% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.84% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.19% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.24% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.90% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.81% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.62% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.28% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.80% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163005797 |
| LOTUS | LTS0208358 |
| wikiData | Q105165686 |