3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4,5-dihydroxybenzoic acid
| Internal ID | 44c7ffff-3f5b-4bed-a754-1dd80ac83e00 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4,5-dihydroxybenzoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C(=CC(=C3)C(=O)O)O)O)CCCC2=C)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CC3=C(C(=CC(=C3)C(=O)O)O)O)CCCC2=C)C |
| InChI | InChI=1S/C22H30O4/c1-13-6-5-7-18-21(13,3)9-8-14(2)22(18,4)12-16-10-15(20(25)26)11-17(23)19(16)24/h10-11,14,18,23-24H,1,5-9,12H2,2-4H3,(H,25,26) |
| InChI Key | ZEFXWSGFOUQFSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4,5-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/936171e0-8713-11ee-8ea9-43b7d9ea4281.jpg "2D Structure of 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4,5-dihydroxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.6005 | 60.05% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8096 | 80.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8438 | 84.38% |
| OATP1B3 inhibitior | - | 0.2148 | 21.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5928 | 59.28% |
| P-glycoprotein inhibitior | - | 0.7734 | 77.34% |
| P-glycoprotein substrate | - | 0.8882 | 88.82% |
| CYP3A4 substrate | + | 0.5603 | 56.03% |
| CYP2C9 substrate | - | 0.6382 | 63.82% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.7339 | 73.39% |
| CYP2C9 inhibition | - | 0.7128 | 71.28% |
| CYP2C19 inhibition | - | 0.5371 | 53.71% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | + | 0.5839 | 58.39% |
| CYP2C8 inhibition | + | 0.5799 | 57.99% |
| CYP inhibitory promiscuity | - | 0.7966 | 79.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6752 | 67.52% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7559 | 75.59% |
| Skin irritation | - | 0.5717 | 57.17% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7939 | 79.39% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5423 | 54.23% |
| skin sensitisation | - | 0.6890 | 68.90% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7970 | 79.70% |
| Acute Oral Toxicity (c) | III | 0.5850 | 58.50% |
| Estrogen receptor binding | + | 0.7740 | 77.40% |
| Androgen receptor binding | + | 0.6343 | 63.43% |
| Thyroid receptor binding | + | 0.7523 | 75.23% |
| Glucocorticoid receptor binding | + | 0.8282 | 82.82% |
| Aromatase binding | + | 0.8252 | 82.52% |
| PPAR gamma | + | 0.5620 | 56.20% |
| Honey bee toxicity | - | 0.9330 | 93.30% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 | 98.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.90% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.19% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.06% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.50% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.81% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.40% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.16% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.80% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.51% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.89% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.43% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051609 |
| LOTUS | LTS0215547 |
| wikiData | Q105373192 |