(4aR,5R,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a,5-diol
| Internal ID | 59107f2b-7a16-4b5a-9029-3bafe7586630 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aR,5R,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a,5-diol |
| SMILES (Canonical) | CC1C2CC(C3(C(CCCC3(C2CC4=C1C=CO4)C)(C)C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C)C)C)O)O |
| InChI | InChI=1S/C20H30O3/c1-12-13-6-9-23-16(13)11-15-14(12)10-17(21)20(22)18(2,3)7-5-8-19(15,20)4/h6,9,12,14-15,17,21-22H,5,7-8,10-11H2,1-4H3/t12-,14-,15-,17+,19+,20+/m0/s1 |
| InChI Key | VVTANXRWACJOPI-GMLOIOGESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4aR,5R,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/40f2b320-83f0-11ee-9f8d-13bd4f061571.jpg "2D Structure of (4aR,5R,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7220 | 72.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7259 | 72.59% |
| OATP2B1 inhibitior | - | 0.8652 | 86.52% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7013 | 70.13% |
| P-glycoprotein inhibitior | - | 0.8591 | 85.91% |
| P-glycoprotein substrate | - | 0.6471 | 64.71% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.7105 | 71.05% |
| CYP3A4 inhibition | - | 0.7595 | 75.95% |
| CYP2C9 inhibition | - | 0.8464 | 84.64% |
| CYP2C19 inhibition | - | 0.6985 | 69.85% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.6170 | 61.70% |
| CYP2C8 inhibition | - | 0.6587 | 65.87% |
| CYP inhibitory promiscuity | - | 0.8545 | 85.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5340 | 53.40% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9771 | 97.71% |
| Skin irritation | - | 0.6160 | 61.60% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7314 | 73.14% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6551 | 65.51% |
| skin sensitisation | - | 0.7905 | 79.05% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8708 | 87.08% |
| Acute Oral Toxicity (c) | III | 0.5765 | 57.65% |
| Estrogen receptor binding | + | 0.8295 | 82.95% |
| Androgen receptor binding | + | 0.7230 | 72.30% |
| Thyroid receptor binding | + | 0.7531 | 75.31% |
| Glucocorticoid receptor binding | + | 0.7808 | 78.08% |
| Aromatase binding | + | 0.7242 | 72.42% |
| PPAR gamma | + | 0.5778 | 57.78% |
| Honey bee toxicity | - | 0.8818 | 88.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.37% | 85.14% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.12% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.10% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.21% | 97.79% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.09% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.65% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.52% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.20% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.71% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.13% | 93.56% |
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 | 10403613 |
| LOTUS | LTS0170682 |
| wikiData | Q105297858 |