4-(4,5-dihydroxy-3-methylpent-2-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
| Internal ID | f5e388c4-d4a8-4e28-9847-da2e28d3c2ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-(4,5-dihydroxy-3-methylpent-2-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7,13-17,21-25H,6,8-11H2,1-5H3 |
| InChI Key | QGGRAHWRHLUOQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O5 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9642 | 96.42% |
| Caco-2 | - | 0.6122 | 61.22% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6785 | 67.85% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.8047 | 80.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5967 | 59.67% |
| BSEP inhibitior | - | 0.5953 | 59.53% |
| P-glycoprotein inhibitior | - | 0.8359 | 83.59% |
| P-glycoprotein substrate | - | 0.7389 | 73.89% |
| CYP3A4 substrate | + | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.8412 | 84.12% |
| CYP2C9 inhibition | - | 0.8335 | 83.35% |
| CYP2C19 inhibition | - | 0.8596 | 85.96% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.8809 | 88.09% |
| CYP2C8 inhibition | - | 0.8586 | 85.86% |
| CYP inhibitory promiscuity | - | 0.9154 | 91.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7415 | 74.15% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.5902 | 59.02% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5149 | 51.49% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6547 | 65.47% |
| skin sensitisation | - | 0.8023 | 80.23% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7796 | 77.96% |
| Acute Oral Toxicity (c) | III | 0.7100 | 71.00% |
| Estrogen receptor binding | + | 0.7343 | 73.43% |
| Androgen receptor binding | - | 0.5818 | 58.18% |
| Thyroid receptor binding | + | 0.6875 | 68.75% |
| Glucocorticoid receptor binding | + | 0.7896 | 78.96% |
| Aromatase binding | + | 0.7228 | 72.28% |
| PPAR gamma | + | 0.5640 | 56.40% |
| Honey bee toxicity | - | 0.8520 | 85.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 | 97.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.81% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.74% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.15% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.90% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.26% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.53% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.26% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.53% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163066009 |
| LOTUS | LTS0004606 |
| wikiData | Q104195788 |