(1S,2S,3aS,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
| Internal ID | bb0071e3-cb62-4dc7-9700-f8af8e4432a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,3aS,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one |
| SMILES (Canonical) | CC1CC(=O)C=C2C1(C3C(C(OC3CC2)OC)C)C |
| SMILES (Isomeric) | C[C@H]1CC(=O)C=C2[C@@]1([C@H]3[C@@H]([C@H](O[C@H]3CC2)OC)C)C |
| InChI | InChI=1S/C16H24O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,13-15H,5-7H2,1-4H3/t9-,10-,13-,14-,15-,16+/m0/s1 |
| InChI Key | ZZZNNZMJLVBNDZ-PXCXQZQXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3aS,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/588222b0-863f-11ee-ae2c-971d062709e9.jpg "2D Structure of (1S,2S,3aS,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9366 | 93.66% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6331 | 63.31% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9714 | 97.14% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7101 | 71.01% |
| P-glycoprotein inhibitior | - | 0.7123 | 71.23% |
| P-glycoprotein substrate | - | 0.8109 | 81.09% |
| CYP3A4 substrate | + | 0.6259 | 62.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.6960 | 69.60% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.6702 | 67.02% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | + | 0.5130 | 51.30% |
| CYP2C8 inhibition | - | 0.7811 | 78.11% |
| CYP inhibitory promiscuity | - | 0.7248 | 72.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4797 | 47.97% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.5409 | 54.09% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4904 | 49.04% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6210 | 62.10% |
| skin sensitisation | - | 0.6693 | 66.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7336 | 73.36% |
| Acute Oral Toxicity (c) | III | 0.6632 | 66.32% |
| Estrogen receptor binding | - | 0.5149 | 51.49% |
| Androgen receptor binding | + | 0.6618 | 66.18% |
| Thyroid receptor binding | + | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | + | 0.5462 | 54.62% |
| Aromatase binding | - | 0.6293 | 62.93% |
| PPAR gamma | + | 0.5323 | 53.23% |
| Honey bee toxicity | - | 0.8252 | 82.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 95.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.33% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.17% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.74% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.08% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.95% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.92% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.08% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53248114 |
| LOTUS | LTS0123501 |
| wikiData | Q105387217 |