Eudesma-4(14),7(11)-diene
| Internal ID | dde2a135-1fa5-4c8a-a461-e5a2e1a9e178 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene |
| SMILES (Canonical) | CC(=C1CCC2(CCCC(=C)C2C1)C)C |
| SMILES (Isomeric) | CC(=C1CC[C@]2(CCCC(=C)C2C1)C)C |
| InChI | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14?,15-/m1/s1 |
| InChI Key | RMZHSBMIZBMVMN-YSSOQSIOSA-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 | 4.70 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethylidene)-, (4aR-trans)- |
| Eudesma-4(15),7(11)-diene |
| Selina-4(14),7(11)-diene |
| .gamma.-Selinene |
| RMZHSBMIZBMVMN-YSSOQSIOSA-N |
| 4a-Methyl-1-methylene-7-(1-methylethylidene)decahydronaphthalene # |
| (4.alpha.-trans)-Decahydro-4.alpha.-methyl-1-methylene-7-(1-methylethylidene)-naphthalene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.8737 | 87.37% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6903 | 69.03% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.8614 | 86.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8308 | 83.08% |
| P-glycoprotein inhibitior | - | 0.9093 | 90.93% |
| P-glycoprotein substrate | - | 0.9258 | 92.58% |
| CYP3A4 substrate | - | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.8158 | 81.58% |
| CYP2C9 inhibition | - | 0.6645 | 66.45% |
| CYP2C19 inhibition | - | 0.5293 | 52.93% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.8213 | 82.13% |
| CYP2C8 inhibition | - | 0.9156 | 91.56% |
| CYP inhibitory promiscuity | - | 0.6406 | 64.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4676 | 46.76% |
| Eye corrosion | - | 0.9217 | 92.17% |
| Eye irritation | + | 0.9465 | 94.65% |
| Skin irritation | - | 0.6090 | 60.90% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4360 | 43.60% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | + | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6626 | 66.26% |
| Acute Oral Toxicity (c) | III | 0.8261 | 82.61% |
| Estrogen receptor binding | - | 0.8921 | 89.21% |
| Androgen receptor binding | - | 0.5604 | 56.04% |
| Thyroid receptor binding | - | 0.7155 | 71.55% |
| Glucocorticoid receptor binding | - | 0.7839 | 78.39% |
| Aromatase binding | - | 0.7768 | 77.68% |
| PPAR gamma | - | 0.8199 | 81.99% |
| Honey bee toxicity | - | 0.9163 | 91.63% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.44% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.77% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.07% | 99.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.93% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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