alpha-Duprezianene
| Internal ID | c4168b30-1be6-4782-9158-2e5bcb5477bb |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.2.2.01,5]undec-8-ene |
| SMILES (Canonical) | CC1CCC2C13CCC(C2(C)C)C(=C3)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@]13CC[C@H](C2(C)C)C(=C3)C |
| InChI | InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h9,11-13H,5-8H2,1-4H3/t11-,12+,13+,15-/m1/s1 |
| InChI Key | RXIZECQHNGXURN-UKTARXLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 79801-29-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8295 | 82.95% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6741 | 67.41% |
| OATP2B1 inhibitior | - | 0.8453 | 84.53% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | + | 0.9146 | 91.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9491 | 94.91% |
| P-glycoprotein inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein substrate | - | 0.8666 | 86.66% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7518 | 75.18% |
| CYP3A4 inhibition | - | 0.8478 | 84.78% |
| CYP2C9 inhibition | - | 0.7435 | 74.35% |
| CYP2C19 inhibition | - | 0.5947 | 59.47% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.8566 | 85.66% |
| CYP2C8 inhibition | - | 0.9042 | 90.42% |
| CYP inhibitory promiscuity | - | 0.5382 | 53.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4559 | 45.59% |
| Eye corrosion | - | 0.9488 | 94.88% |
| Eye irritation | + | 0.6846 | 68.46% |
| Skin irritation | - | 0.6124 | 61.24% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7131 | 71.31% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5096 | 50.96% |
| skin sensitisation | + | 0.8657 | 86.57% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6799 | 67.99% |
| Acute Oral Toxicity (c) | III | 0.7177 | 71.77% |
| Estrogen receptor binding | - | 0.7871 | 78.71% |
| Androgen receptor binding | - | 0.5456 | 54.56% |
| Thyroid receptor binding | - | 0.7722 | 77.22% |
| Glucocorticoid receptor binding | - | 0.8522 | 85.22% |
| Aromatase binding | - | 0.8261 | 82.61% |
| PPAR gamma | - | 0.7937 | 79.37% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| 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 | 93.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.31% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.90% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.65% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.46% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.27% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.73% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.72% | 86.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.32% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.17% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.00% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.05% | 91.11% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.01% | 94.78% |
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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| PubChem | 101985700 |
| NPASS | NPC132263 |
| LOTUS | LTS0224374 |
| wikiData | Q105247062 |