3-[(Z)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-4-methoxybenzene-1,2-diol
| Internal ID | e6e3803a-d735-402f-bcb7-9927189e5a27 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-[(Z)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-4-methoxybenzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O3/c1-14-7-10-19-21(2,3)11-6-12-22(19,4)16(14)13-15-18(25-5)9-8-17(23)20(15)24/h8-9,13-14,19,23-24H,6-7,10-12H2,1-5H3/b16-13-/t14-,19-,22+/m0/s1 |
| InChI Key | SJKXQWZJYOQHJG-VZWVYYBISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-[(Z)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-4-methoxybenzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/7b316e60-86de-11ee-9755-1d74517df18a.jpg "2D Structure of 3-[(Z)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-4-methoxybenzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8059 | 80.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7659 | 76.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9620 | 96.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7159 | 71.59% |
| P-glycoprotein inhibitior | - | 0.6700 | 67.00% |
| P-glycoprotein substrate | - | 0.7990 | 79.90% |
| CYP3A4 substrate | + | 0.6048 | 60.48% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.6587 | 65.87% |
| CYP3A4 inhibition | - | 0.7520 | 75.20% |
| CYP2C9 inhibition | - | 0.5337 | 53.37% |
| CYP2C19 inhibition | + | 0.6314 | 63.14% |
| CYP2D6 inhibition | - | 0.9019 | 90.19% |
| CYP1A2 inhibition | + | 0.7428 | 74.28% |
| CYP2C8 inhibition | + | 0.7397 | 73.97% |
| CYP inhibitory promiscuity | - | 0.6306 | 63.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8863 | 88.63% |
| Carcinogenicity (trinary) | Non-required | 0.5817 | 58.17% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8692 | 86.92% |
| Skin irritation | - | 0.6895 | 68.95% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8756 | 87.56% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5945 | 59.45% |
| skin sensitisation | - | 0.6675 | 66.75% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8677 | 86.77% |
| Acute Oral Toxicity (c) | III | 0.5773 | 57.73% |
| Estrogen receptor binding | + | 0.7617 | 76.17% |
| Androgen receptor binding | + | 0.7365 | 73.65% |
| Thyroid receptor binding | + | 0.8193 | 81.93% |
| Glucocorticoid receptor binding | + | 0.6227 | 62.27% |
| Aromatase binding | + | 0.8189 | 81.89% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.8722 | 87.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.61% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.88% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.75% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.35% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.55% | 89.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.05% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.36% | 93.99% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.24% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.02% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.24% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.07% | 90.20% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.75% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.50% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.21% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.07% | 98.11% |
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 | 102090779 |
| LOTUS | LTS0195694 |
| wikiData | Q105254386 |