1,4,8,12-Tetramethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene
| Internal ID | b6e22964-9459-4b50-87c1-be99f9c5883a |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 1,4,8,12-tetramethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene |
| SMILES (Canonical) | CC1=CCCC(=CCC2(CCC3C(CCC3(C2CC1)C)C(=C)C)C)C |
| SMILES (Isomeric) | CC1=CCCC(=CCC2(CCC3C(CCC3(C2CC1)C)C(=C)C)C)C |
| InChI | InChI=1S/C25H40/c1-18(2)21-13-17-25(6)22(21)14-16-24(5)15-12-20(4)9-7-8-19(3)10-11-23(24)25/h8,12,21-23H,1,7,9-11,13-17H2,2-6H3 |
| InChI Key | JFQLHYSXZPELNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40 |
| Molecular Weight | 340.60 g/mol |
| Exact Mass | 340.313001276 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.87 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,4,8,12-Tetramethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene](https://plantaedb.com/storage/docs/compounds/2023/11/14812-tetramethyl-15-prop-1-en-2-yltricyclo97001216octadeca-37-diene.jpg "2D Structure of 1,4,8,12-Tetramethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.8506 | 85.06% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.8091 | 80.91% |
| OATP2B1 inhibitior | - | 0.8667 | 86.67% |
| OATP1B1 inhibitior | + | 0.9407 | 94.07% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5927 | 59.27% |
| P-glycoprotein inhibitior | - | 0.5145 | 51.45% |
| P-glycoprotein substrate | - | 0.7951 | 79.51% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8049 | 80.49% |
| CYP2C9 inhibition | - | 0.7642 | 76.42% |
| CYP2C19 inhibition | - | 0.7068 | 70.68% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.7572 | 75.72% |
| CYP2C8 inhibition | + | 0.5315 | 53.15% |
| CYP inhibitory promiscuity | - | 0.7386 | 73.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Warning | 0.4925 | 49.25% |
| Eye corrosion | - | 0.8862 | 88.62% |
| Eye irritation | - | 0.8443 | 84.43% |
| Skin irritation | + | 0.5723 | 57.23% |
| Skin corrosion | - | 0.9817 | 98.17% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7720 | 77.20% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | + | 0.8583 | 85.83% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7564 | 75.64% |
| Acute Oral Toxicity (c) | III | 0.8020 | 80.20% |
| Estrogen receptor binding | + | 0.7889 | 78.89% |
| Androgen receptor binding | + | 0.6048 | 60.48% |
| Thyroid receptor binding | + | 0.7635 | 76.35% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | + | 0.5695 | 56.95% |
| PPAR gamma | + | 0.6818 | 68.18% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.76% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.96% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.28% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.00% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.73% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.90% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.34% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.62% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.52% | 97.09% |
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 | 139584369 |
| LOTUS | LTS0017708 |
| wikiData | Q77310933 |