(1S,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3S)-3-methylpent-4-enyl]-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
| Internal ID | ff2b2616-6449-4695-b41c-9b24c608bcf7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3S)-3-methylpent-4-enyl]-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol |
| SMILES (Canonical) | CC(CCC1(C2(CCCC(C2CCC1(C)O)(C)C)C)O)C=C |
| SMILES (Isomeric) | C[C@@H](CC[C@@]1([C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)O)C=C |
| InChI | InChI=1S/C20H36O2/c1-7-15(2)9-14-20(22)18(5)12-8-11-17(3,4)16(18)10-13-19(20,6)21/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m1/s1 |
| InChI Key | LYXZAXWHUMPCJF-QVHQYWGISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O2 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3S)-3-methylpent-4-enyl]-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/b302a680-808c-11ee-8791-091b1a6cb332.jpg "2D Structure of (1S,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3S)-3-methylpent-4-enyl]-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5969 | 59.69% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5888 | 58.88% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6454 | 64.54% |
| P-glycoprotein inhibitior | - | 0.8968 | 89.68% |
| P-glycoprotein substrate | - | 0.8640 | 86.40% |
| CYP3A4 substrate | + | 0.5798 | 57.98% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7701 | 77.01% |
| CYP3A4 inhibition | - | 0.7941 | 79.41% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.5056 | 50.56% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.7501 | 75.01% |
| CYP2C8 inhibition | - | 0.7506 | 75.06% |
| CYP inhibitory promiscuity | - | 0.8784 | 87.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7281 | 72.81% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.8564 | 85.64% |
| Skin irritation | - | 0.5404 | 54.04% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4359 | 43.59% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5690 | 56.90% |
| skin sensitisation | + | 0.5302 | 53.02% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7900 | 79.00% |
| Acute Oral Toxicity (c) | III | 0.8094 | 80.94% |
| Estrogen receptor binding | + | 0.7738 | 77.38% |
| Androgen receptor binding | + | 0.6214 | 62.14% |
| Thyroid receptor binding | + | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.6730 | 67.30% |
| Aromatase binding | + | 0.6194 | 61.94% |
| PPAR gamma | - | 0.4892 | 48.92% |
| Honey bee toxicity | - | 0.8056 | 80.56% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 97.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.90% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.81% | 94.75% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.27% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.66% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.63% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.33% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.00% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.39% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.10% | 90.08% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.93% | 95.88% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.61% | 98.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.35% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.70% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.65% | 93.56% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.51% | 95.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.48% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.44% | 97.93% |
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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| There are no matching plants. |
| PubChem | 162867680 |
| LOTUS | LTS0255851 |
| wikiData | Q105159665 |