2-(4a-Methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)-6-methylhepta-2,4-diene-1,6-diol
| Internal ID | 75786b63-995e-4737-82e2-4df07fdd914c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)-6-methylhepta-2,4-diene-1,6-diol |
| SMILES (Canonical) | CC12CCCC(=C)C1CC(CC2)C(=CC=CC(C)(C)O)CO |
| SMILES (Isomeric) | CC12CCCC(=C)C1CC(CC2)C(=CC=CC(C)(C)O)CO |
| InChI | InChI=1S/C20H32O2/c1-15-7-5-11-20(4)12-9-16(13-18(15)20)17(14-21)8-6-10-19(2,3)22/h6,8,10,16,18,21-22H,1,5,7,9,11-14H2,2-4H3 |
| InChI Key | CKUKHGMNIYJQQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.7437 | 74.37% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5535 | 55.35% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8361 | 83.61% |
| OATP1B3 inhibitior | + | 0.8641 | 86.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6593 | 65.93% |
| BSEP inhibitior | + | 0.6074 | 60.74% |
| P-glycoprotein inhibitior | - | 0.8768 | 87.68% |
| P-glycoprotein substrate | - | 0.7258 | 72.58% |
| CYP3A4 substrate | + | 0.6232 | 62.32% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8146 | 81.46% |
| CYP3A4 inhibition | - | 0.7186 | 71.86% |
| CYP2C9 inhibition | - | 0.6181 | 61.81% |
| CYP2C19 inhibition | - | 0.5593 | 55.93% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.7727 | 77.27% |
| CYP2C8 inhibition | + | 0.5079 | 50.79% |
| CYP inhibitory promiscuity | + | 0.5831 | 58.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6888 | 68.88% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.7078 | 70.78% |
| Skin corrosion | - | 0.9693 | 96.93% |
| Ames mutagenesis | - | 0.7978 | 79.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5141 | 51.41% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5020 | 50.20% |
| skin sensitisation | + | 0.6381 | 63.81% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7877 | 78.77% |
| Acute Oral Toxicity (c) | III | 0.7687 | 76.87% |
| Estrogen receptor binding | + | 0.5966 | 59.66% |
| Androgen receptor binding | - | 0.5328 | 53.28% |
| Thyroid receptor binding | + | 0.6912 | 69.12% |
| Glucocorticoid receptor binding | + | 0.8277 | 82.77% |
| Aromatase binding | - | 0.5491 | 54.91% |
| PPAR gamma | + | 0.5838 | 58.38% |
| Honey bee toxicity | - | 0.8193 | 81.93% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 99.61% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 96.76% | 99.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.55% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.54% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.50% | 97.64% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.44% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.74% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.72% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.18% | 98.10% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.66% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.67% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.62% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.05% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.59% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.35% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162977556 |
| LOTUS | LTS0082997 |
| wikiData | Q104962836 |