(1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
| Internal ID | df72a15b-b429-44c6-9383-c821b663bbcc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol |
| SMILES (Canonical) | CC1CC(C=C2C1(C3C(C(OC3(CC2)O)OC)C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H](C=C2[C@]1([C@@H]3[C@H]([C@@H](O[C@@]3(CC2)O)OC)C)C)O |
| InChI | InChI=1S/C16H26O4/c1-9-7-12(17)8-11-5-6-16(18)13(15(9,11)3)10(2)14(19-4)20-16/h8-10,12-14,17-18H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,15+,16-/m1/s1 |
| InChI Key | VNYFBYDPZXXVGG-PYUNUYJDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/27ff27a0-85d8-11ee-a55a-6315cae17480.jpg "2D Structure of (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.7031 | 70.31% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5872 | 58.72% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8997 | 89.97% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.8582 | 85.82% |
| P-glycoprotein inhibitior | - | 0.8743 | 87.43% |
| P-glycoprotein substrate | - | 0.7234 | 72.34% |
| CYP3A4 substrate | + | 0.6369 | 63.69% |
| CYP2C9 substrate | - | 0.6166 | 61.66% |
| CYP2D6 substrate | - | 0.7937 | 79.37% |
| CYP3A4 inhibition | - | 0.7378 | 73.78% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.5325 | 53.25% |
| CYP2C8 inhibition | - | 0.6358 | 63.58% |
| CYP inhibitory promiscuity | - | 0.7797 | 77.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4567 | 45.67% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9731 | 97.31% |
| Skin irritation | - | 0.5135 | 51.35% |
| Skin corrosion | - | 0.9151 | 91.51% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6613 | 66.13% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5943 | 59.43% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8135 | 81.35% |
| Acute Oral Toxicity (c) | I | 0.4115 | 41.15% |
| Estrogen receptor binding | - | 0.5174 | 51.74% |
| Androgen receptor binding | + | 0.6185 | 61.85% |
| Thyroid receptor binding | + | 0.6398 | 63.98% |
| Glucocorticoid receptor binding | + | 0.5874 | 58.74% |
| Aromatase binding | - | 0.5572 | 55.72% |
| PPAR gamma | - | 0.6575 | 65.75% |
| Honey bee toxicity | - | 0.7503 | 75.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9483 | 94.83% |
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 | 96.61% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.35% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.51% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.60% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.58% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.54% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.49% | 95.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.41% | 97.28% |
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 | 163194576 |
| LOTUS | LTS0192306 |
| wikiData | Q105290024 |