1,4,8-Trimethyl-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene
| Internal ID | 26dddf04-d50b-461e-8015-917661d7c8ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids |
| IUPAC Name | 1,4,8-trimethyl-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene |
| SMILES (Canonical) | CC1CCC2C1CC3(CCC(C3CC=C2C)C(=C)C)C |
| SMILES (Isomeric) | CC1CCC2C1CC3(CCC(C3CC=C2C)C(=C)C)C |
| InChI | InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,15-19H,1,6,8-12H2,2-5H3 |
| InChI Key | QZVJAIKGBMBQTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,4,8-Trimethyl-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene](https://plantaedb.com/storage/docs/compounds/2023/11/148-trimethyl-12-prop-1-en-2-yltricyclo930037tetradec-8-ene.jpg "2D Structure of 1,4,8-Trimethyl-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8013 | 80.13% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7857 | 78.57% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8159 | 81.59% |
| P-glycoprotein inhibitior | - | 0.7879 | 78.79% |
| P-glycoprotein substrate | - | 0.7021 | 70.21% |
| CYP3A4 substrate | + | 0.6066 | 60.66% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8690 | 86.90% |
| CYP2C9 inhibition | - | 0.7495 | 74.95% |
| CYP2C19 inhibition | - | 0.7099 | 70.99% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.7093 | 70.93% |
| CYP2C8 inhibition | + | 0.6028 | 60.28% |
| CYP inhibitory promiscuity | - | 0.8032 | 80.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Warning | 0.4729 | 47.29% |
| Eye corrosion | - | 0.8418 | 84.18% |
| Eye irritation | - | 0.7537 | 75.37% |
| Skin irritation | + | 0.5903 | 59.03% |
| Skin corrosion | - | 0.9808 | 98.08% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7202 | 72.02% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5305 | 53.05% |
| skin sensitisation | + | 0.8487 | 84.87% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7579 | 75.79% |
| Acute Oral Toxicity (c) | III | 0.8312 | 83.12% |
| Estrogen receptor binding | + | 0.5389 | 53.89% |
| Androgen receptor binding | + | 0.5719 | 57.19% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5698 | 56.98% |
| Aromatase binding | - | 0.5882 | 58.82% |
| PPAR gamma | - | 0.6212 | 62.12% |
| Honey bee toxicity | - | 0.8118 | 81.18% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 93.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.80% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.09% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.38% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.86% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.83% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.88% | 96.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.03% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162892789 |
| LOTUS | LTS0148809 |
| wikiData | Q105232406 |