3,6,6,10,15-Pentamethyltricyclo[10.3.0.03,7]pentadeca-1,9-diene
| Internal ID | 269c8636-4aca-49f6-b680-933c2ac4a613 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 3,6,6,10,15-pentamethyltricyclo[10.3.0.03,7]pentadeca-1,9-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-14-6-9-18-19(3,4)10-11-20(18,5)13-17-15(2)7-8-16(17)12-14/h6,13,15-16,18H,7-12H2,1-5H3 |
| InChI Key | JZGOFJIAHJJJDK-UHFFFAOYSA-N |
| Popularity | 2 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 | 6.10 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,6,6,10,15-Pentamethyltricyclo[10.3.0.03,7]pentadeca-1,9-diene](https://plantaedb.com/storage/docs/compounds/2023/11/3661015-pentamethyltricyclo1030037pentadeca-19-diene.jpg "2D Structure of 3,6,6,10,15-Pentamethyltricyclo[10.3.0.03,7]pentadeca-1,9-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.9400 | 94.00% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6746 | 67.46% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4778 | 47.78% |
| P-glycoprotein inhibitior | - | 0.7526 | 75.26% |
| P-glycoprotein substrate | - | 0.8127 | 81.27% |
| CYP3A4 substrate | + | 0.5618 | 56.18% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.9267 | 92.67% |
| CYP2C9 inhibition | - | 0.7215 | 72.15% |
| CYP2C19 inhibition | - | 0.6971 | 69.71% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.7711 | 77.11% |
| CYP2C8 inhibition | - | 0.6718 | 67.18% |
| CYP inhibitory promiscuity | - | 0.7639 | 76.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Warning | 0.4611 | 46.11% |
| Eye corrosion | - | 0.8903 | 89.03% |
| Eye irritation | - | 0.7315 | 73.15% |
| Skin irritation | + | 0.5644 | 56.44% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8307 | 83.07% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | + | 0.8633 | 86.33% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5593 | 55.93% |
| Acute Oral Toxicity (c) | III | 0.7493 | 74.93% |
| Estrogen receptor binding | + | 0.6877 | 68.77% |
| Androgen receptor binding | - | 0.6033 | 60.33% |
| Thyroid receptor binding | + | 0.6880 | 68.80% |
| Glucocorticoid receptor binding | - | 0.5259 | 52.59% |
| Aromatase binding | - | 0.7519 | 75.19% |
| PPAR gamma | - | 0.5705 | 57.05% |
| Honey bee toxicity | - | 0.8799 | 87.99% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 95.68% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.52% | 94.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.39% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.98% | 85.30% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.00% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.51% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.28% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587307 |
| LOTUS | LTS0249400 |
| wikiData | Q77562642 |