2-(1-Hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol
| Internal ID | e1c1b9a5-9b58-443d-bffb-63fe9a421b52 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 2-(1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H42O4/c1-21-9-7-11-23(3)17-27-25(15-13-21)31(37-5)19-29(33(27)35)30-20-32(38-6)26-16-14-22(2)10-8-12-24(4)18-28(26)34(30)36/h11-14,19-20,35-36H,7-10,15-18H2,1-6H3 |
| InChI Key | FFUHECWLQYKEQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H42O4 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 8.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(1-Hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0d908120-87de-11ee-8cdc-1f6352715ae3.jpg "2D Structure of 2-(1-Hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.5280 | 52.80% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8263 | 82.63% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9937 | 99.37% |
| P-glycoprotein inhibitior | + | 0.9170 | 91.70% |
| P-glycoprotein substrate | - | 0.8635 | 86.35% |
| CYP3A4 substrate | + | 0.5605 | 56.05% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4942 | 49.42% |
| CYP3A4 inhibition | + | 0.5743 | 57.43% |
| CYP2C9 inhibition | - | 0.5982 | 59.82% |
| CYP2C19 inhibition | + | 0.5188 | 51.88% |
| CYP2D6 inhibition | - | 0.8364 | 83.64% |
| CYP1A2 inhibition | + | 0.8973 | 89.73% |
| CYP2C8 inhibition | + | 0.5631 | 56.31% |
| CYP inhibitory promiscuity | + | 0.7159 | 71.59% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7875 | 78.75% |
| Carcinogenicity (trinary) | Non-required | 0.6300 | 63.00% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.7719 | 77.19% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7787 | 77.87% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5281 | 52.81% |
| skin sensitisation | - | 0.8039 | 80.39% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5725 | 57.25% |
| Acute Oral Toxicity (c) | III | 0.4177 | 41.77% |
| Estrogen receptor binding | + | 0.8379 | 83.79% |
| Androgen receptor binding | + | 0.6561 | 65.61% |
| Thyroid receptor binding | + | 0.6567 | 65.67% |
| Glucocorticoid receptor binding | + | 0.7980 | 79.80% |
| Aromatase binding | + | 0.6316 | 63.16% |
| PPAR gamma | + | 0.7292 | 72.92% |
| Honey bee toxicity | - | 0.9187 | 91.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 96.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.76% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.53% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.63% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 85.80% | 95.70% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.86% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.57% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.86% | 91.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.64% | 98.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.21% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.58% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.35% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.27% | 94.00% |
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 | 73087351 |
| LOTUS | LTS0268020 |
| wikiData | Q104994677 |