(3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
| Internal ID | 110c4353-8373-4fda-8f16-87975fe6dd8a |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene |
| SMILES (Canonical) | CC1CC=C2CC=C(CCC=C(CCC1(C2C)C)C)C |
| SMILES (Isomeric) | C[C@H]1CC=C2C/C=C(/CCC=C(CC[C@]1([C@@H]2C)C)C)\C |
| InChI | InChI=1S/C20H32/c1-15-7-6-8-16(2)13-14-20(5)17(3)10-12-19(11-9-15)18(20)4/h8-9,12,17-18H,6-7,10-11,13-14H2,1-5H3/b15-9+,16-8?/t17-,18+,20+/m0/s1 |
| InChI Key | BDKFAJAKPXTVOO-LECZVPHXSA-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 | 5.60 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene](https://plantaedb.com/storage/docs/compounds/2023/11/3e11r12s15r-48111215-pentamethylbicyclo931pentadeca-11437-triene.jpg "2D Structure of (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.9077 | 90.77% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.7643 | 76.43% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9524 | 95.24% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4765 | 47.65% |
| P-glycoprotein inhibitior | - | 0.7666 | 76.66% |
| P-glycoprotein substrate | - | 0.8437 | 84.37% |
| CYP3A4 substrate | + | 0.5395 | 53.95% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7846 | 78.46% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.8042 | 80.42% |
| CYP2C19 inhibition | - | 0.7634 | 76.34% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.7883 | 78.83% |
| CYP2C8 inhibition | - | 0.7753 | 77.53% |
| CYP inhibitory promiscuity | - | 0.6937 | 69.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Warning | 0.4783 | 47.83% |
| Eye corrosion | - | 0.9327 | 93.27% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | + | 0.5288 | 52.88% |
| Skin corrosion | - | 0.9728 | 97.28% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8703 | 87.03% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5147 | 51.47% |
| skin sensitisation | + | 0.8530 | 85.30% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5821 | 58.21% |
| Nephrotoxicity | - | 0.6493 | 64.93% |
| Acute Oral Toxicity (c) | III | 0.6043 | 60.43% |
| Estrogen receptor binding | - | 0.6228 | 62.28% |
| Androgen receptor binding | - | 0.5074 | 50.74% |
| Thyroid receptor binding | + | 0.5882 | 58.82% |
| Glucocorticoid receptor binding | - | 0.6361 | 63.61% |
| Aromatase binding | - | 0.6440 | 64.40% |
| PPAR gamma | + | 0.5910 | 59.10% |
| Honey bee toxicity | - | 0.7961 | 79.61% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| 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 | 96.19% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.12% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.85% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588284 |
| LOTUS | LTS0060606 |
| wikiData | Q104924325 |