CID 21681043
| Internal ID | ef32414d-2fd6-4b6a-9569-f5662c41e2a4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl 5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2,3,4-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O5/c1-13-7-6-8-17-22(13,3)10-9-14(2)23(17,4)12-15-11-16(21(27)28-5)19(25)20(26)18(15)24/h11,14,17,24-26H,1,6-10,12H2,2-5H3/t14-,17+,22+,23+/m0/s1 |
| InChI Key | MFMAXXNRMUAGPE-VITDHJIUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| methyl 5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2,3,4-trihydroxybenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | + | 0.5625 | 56.25% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7254 | 72.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8014 | 80.14% |
| OATP1B3 inhibitior | - | 0.2524 | 25.24% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5598 | 55.98% |
| P-glycoprotein inhibitior | - | 0.5529 | 55.29% |
| P-glycoprotein substrate | - | 0.7852 | 78.52% |
| CYP3A4 substrate | + | 0.6437 | 64.37% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.8604 | 86.04% |
| CYP2C9 inhibition | - | 0.5768 | 57.68% |
| CYP2C19 inhibition | + | 0.5178 | 51.78% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | + | 0.6671 | 66.71% |
| CYP2C8 inhibition | + | 0.6212 | 62.12% |
| CYP inhibitory promiscuity | - | 0.7912 | 79.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.7015 | 70.15% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.7769 | 77.69% |
| Skin irritation | - | 0.6520 | 65.20% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7763 | 77.63% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6798 | 67.98% |
| skin sensitisation | - | 0.7758 | 77.58% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6902 | 69.02% |
| Acute Oral Toxicity (c) | III | 0.4257 | 42.57% |
| Estrogen receptor binding | + | 0.7397 | 73.97% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | + | 0.7713 | 77.13% |
| Glucocorticoid receptor binding | + | 0.8543 | 85.43% |
| Aromatase binding | + | 0.8761 | 87.61% |
| PPAR gamma | + | 0.5792 | 57.92% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.65% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.03% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.32% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.61% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.42% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.21% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.18% | 97.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.49% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.26% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.80% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.42% | 94.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.78% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.18% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.85% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.31% | 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 | 21681043 |
| LOTUS | LTS0031230 |
| wikiData | Q105162838 |