(-)-Isoledene
| Internal ID | 65e5ca28-1834-46c0-9647-c96ad7f1a8f5 |
| Taxonomy | Hydrocarbons > Polycyclic hydrocarbons |
| IUPAC Name | (1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene |
| SMILES (Canonical) | CC1CCC2C(C2(C)C)C3=C1CCC3C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C1CCC3C |
| InChI | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3/t9-,10?,12-,14-/m1/s1 |
| InChI Key | NUQDPKOFUKFKFD-WEKSXKLRSA-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 | 4.10 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 95910-36-4 |
| (1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.7972 | 79.72% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.6807 | 68.07% |
| OATP2B1 inhibitior | - | 0.8431 | 84.31% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | + | 0.9657 | 96.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein inhibitior | - | 0.8669 | 86.69% |
| P-glycoprotein substrate | - | 0.9229 | 92.29% |
| CYP3A4 substrate | + | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.9372 | 93.72% |
| CYP2C9 inhibition | - | 0.6680 | 66.80% |
| CYP2C19 inhibition | - | 0.6605 | 66.05% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.6697 | 66.97% |
| CYP2C8 inhibition | - | 0.7281 | 72.81% |
| CYP inhibitory promiscuity | - | 0.7471 | 74.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4776 | 47.76% |
| Eye corrosion | - | 0.9219 | 92.19% |
| Eye irritation | + | 0.8905 | 89.05% |
| Skin irritation | + | 0.5798 | 57.98% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4565 | 45.65% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5298 | 52.98% |
| skin sensitisation | + | 0.7724 | 77.24% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6882 | 68.82% |
| Acute Oral Toxicity (c) | III | 0.8165 | 81.65% |
| Estrogen receptor binding | - | 0.7305 | 73.05% |
| Androgen receptor binding | - | 0.5581 | 55.81% |
| Thyroid receptor binding | - | 0.6693 | 66.93% |
| Glucocorticoid receptor binding | - | 0.7053 | 70.53% |
| Aromatase binding | - | 0.7863 | 78.63% |
| PPAR gamma | - | 0.8048 | 80.48% |
| Honey bee toxicity | - | 0.7144 | 71.44% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 93.15% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.55% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.28% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.99% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.94% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.29% | 96.38% |
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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