3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene
| Internal ID | eb710af0-569a-4d08-acbc-c0b32e767a15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | 3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-14(2)7-6-8-15(3)18-11-9-16(4)19-12-10-17(5)20(19)13-18/h7,10,15,18-20H,4,6,8-9,11-13H2,1-3,5H3 |
| InChI Key | IJCCPQTZVUDNAV-UHFFFAOYSA-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 | 6.30 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8800 | 88.00% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4387 | 43.87% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5598 | 55.98% |
| P-glycoprotein inhibitior | - | 0.6556 | 65.56% |
| P-glycoprotein substrate | - | 0.7552 | 75.52% |
| CYP3A4 substrate | + | 0.5408 | 54.08% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.6973 | 69.73% |
| CYP3A4 inhibition | - | 0.9530 | 95.30% |
| CYP2C9 inhibition | - | 0.7770 | 77.70% |
| CYP2C19 inhibition | - | 0.7783 | 77.83% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.6041 | 60.41% |
| CYP2C8 inhibition | - | 0.8138 | 81.38% |
| CYP inhibitory promiscuity | - | 0.7082 | 70.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4810 | 48.10% |
| Eye corrosion | - | 0.8104 | 81.04% |
| Eye irritation | - | 0.8251 | 82.51% |
| Skin irritation | + | 0.6146 | 61.46% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7015 | 70.15% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6005 | 60.05% |
| skin sensitisation | + | 0.8576 | 85.76% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7666 | 76.66% |
| Acute Oral Toxicity (c) | III | 0.8801 | 88.01% |
| Estrogen receptor binding | - | 0.6403 | 64.03% |
| Androgen receptor binding | + | 0.5260 | 52.60% |
| Thyroid receptor binding | - | 0.5587 | 55.87% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | - | 0.8146 | 81.46% |
| PPAR gamma | - | 0.6029 | 60.29% |
| Honey bee toxicity | - | 0.8722 | 87.22% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.15% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.94% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.84% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.41% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.29% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.69% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052014 |
| LOTUS | LTS0018912 |
| wikiData | Q105113884 |