1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-7-methyl-3-methylene-4-(1-methylethyl)-, [3aS-(3aalpha,3bbeta,4beta,7alpha,7aS*)]-
| Internal ID | 83112ee9-3a81-424d-9423-a92fcccedfe5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (7S,10R)-10-methyl-4-methylidene-7-propan-2-yltricyclo[4.4.0.01,5]decane |
| SMILES (Canonical) | CC1CCC(C2C13C2C(=C)CC3)C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H](C2C13C2C(=C)CC3)C(C)C |
| InChI | InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13?,14?,15?/m1/s1 |
| InChI Key | FSRZGYRCMPZNJF-MDKBLUTQSA-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) | 4.27 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| .beta.-Cuvebene |
| 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 2,3,3a.alpha.,3b.alpha.,4,5,6,7-octahydro-4.alpha.-isopropyl-7.beta.-methyl-3-methylene- |
| 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-7-methyl-3-methylene-4-(1-methylethyl)-, [3aS-(3a.alpha.,3b.beta.,4.beta.,7.alpha.,7aS*)]- |
| 4-Isopropyl-7-methyl-3-methyleneoctahydro-1H-cyclopenta[2,3]cyclopropa[1,2-a]benzene # |
| FSRZGYRCMPZNJF-MDKBLUTQSA-N |
| 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-7-methyl-3-methylene-4-(1-methylethyl)-, (3a.alpha.,3b.alpha.,4.alpha.,7.beta.,7aR*)- |
![2D Structure of 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-7-methyl-3-methylene-4-(1-methylethyl)-, [3aS-(3aalpha,3bbeta,4beta,7alpha,7aS*)]-](https://plantaedb.com/storage/docs/compounds/2023/07/f648a1a0-2652-11ee-9514-fd1e71d72a4b.jpg "2D Structure of 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-7-methyl-3-methylene-4-(1-methylethyl)-, [3aS-(3aalpha,3bbeta,4beta,7alpha,7aS*)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8302 | 83.02% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7073 | 70.73% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.8964 | 89.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | - | 0.8816 | 88.16% |
| P-glycoprotein substrate | - | 0.8107 | 81.07% |
| CYP3A4 substrate | - | 0.5177 | 51.77% |
| CYP2C9 substrate | - | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.7254 | 72.54% |
| CYP3A4 inhibition | - | 0.8504 | 85.04% |
| CYP2C9 inhibition | - | 0.6446 | 64.46% |
| CYP2C19 inhibition | - | 0.5472 | 54.72% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | - | 0.7286 | 72.86% |
| CYP2C8 inhibition | - | 0.8930 | 89.30% |
| CYP inhibitory promiscuity | - | 0.5809 | 58.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4955 | 49.55% |
| Eye corrosion | - | 0.9518 | 95.18% |
| Eye irritation | + | 0.7538 | 75.38% |
| Skin irritation | - | 0.5744 | 57.44% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.7923 | 79.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5716 | 57.16% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5969 | 59.69% |
| skin sensitisation | + | 0.7397 | 73.97% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5730 | 57.30% |
| Acute Oral Toxicity (c) | III | 0.8279 | 82.79% |
| Estrogen receptor binding | - | 0.6954 | 69.54% |
| Androgen receptor binding | + | 0.6458 | 64.58% |
| Thyroid receptor binding | - | 0.6258 | 62.58% |
| Glucocorticoid receptor binding | - | 0.7028 | 70.28% |
| Aromatase binding | - | 0.8253 | 82.53% |
| PPAR gamma | - | 0.8040 | 80.40% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 | 87.43% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.41% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.53% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.74% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.94% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.89% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.73% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.40% | 96.47% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.13% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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