methyl 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4-hydroxy-5-methoxybenzoate
| Internal ID | f7ea3b32-2add-44f6-957d-b0470ecb4436 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4-hydroxy-5-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O4/c1-15-8-7-9-20-23(15,3)11-10-16(2)24(20,4)14-18-12-17(22(26)28-6)13-19(27-5)21(18)25/h12-13,16,20,25H,1,7-11,14H2,2-6H3 |
| InChI Key | IUAWHNABWNAJNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O4 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4-hydroxy-5-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/12baeb00-858e-11ee-a0e8-57c3db7f256f.jpg "2D Structure of methyl 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4-hydroxy-5-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7416 | 74.16% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7882 | 78.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7874 | 78.74% |
| OATP1B3 inhibitior | - | 0.2328 | 23.28% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7610 | 76.10% |
| P-glycoprotein inhibitior | - | 0.4345 | 43.45% |
| P-glycoprotein substrate | - | 0.6836 | 68.36% |
| CYP3A4 substrate | + | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7887 | 78.87% |
| CYP3A4 inhibition | - | 0.5906 | 59.06% |
| CYP2C9 inhibition | - | 0.6260 | 62.60% |
| CYP2C19 inhibition | - | 0.5535 | 55.35% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | + | 0.5286 | 52.86% |
| CYP2C8 inhibition | + | 0.7855 | 78.55% |
| CYP inhibitory promiscuity | - | 0.7923 | 79.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9063 | 90.63% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.7592 | 75.92% |
| Skin irritation | - | 0.6794 | 67.94% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8123 | 81.23% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5746 | 57.46% |
| skin sensitisation | - | 0.8004 | 80.04% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8341 | 83.41% |
| Acute Oral Toxicity (c) | III | 0.5399 | 53.99% |
| Estrogen receptor binding | + | 0.7108 | 71.08% |
| Androgen receptor binding | + | 0.5655 | 56.55% |
| Thyroid receptor binding | + | 0.7522 | 75.22% |
| Glucocorticoid receptor binding | + | 0.7718 | 77.18% |
| Aromatase binding | + | 0.8515 | 85.15% |
| PPAR gamma | + | 0.5638 | 56.38% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| 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 | 99.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.75% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.43% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.93% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.94% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.70% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.96% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.74% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.80% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.00% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.41% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.52% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.43% | 97.50% |
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 | 85080907 |
| LOTUS | LTS0216048 |
| wikiData | Q105120445 |