(1'S,5'S,6'S)-5',6'-dihydroxy-2',6'-dimethyl-3'-(2''-oxopentyl)cyclohex-2'-en-1'-yl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | f9f49cab-bb10-4eb9-b463-033983e5b1f3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(1S,5S,6S)-5,6-dihydroxy-2,6-dimethyl-3-(2-oxopentyl)cyclohex-2-en-1-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O7/c1-5-6-14(22)8-13-9-17(25)21(4,27)19(12(13)3)28-20(26)18-11(2)7-15(23)10-16(18)24/h7,10,17,19,23-25,27H,5-6,8-9H2,1-4H3/t17-,19-,21-/m0/s1 |
| InChI Key | DTAKGJIOWCMCMB-CUWPLCDZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O7 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| [(1S,5S,6S)-5,6-dihydroxy-2,6-dimethyl-3-(2-oxopentyl)cyclohex-2-en-1-yl] 2,4-dihydroxy-6-methylbenzoate |
| ((1S,5S,6S)-5,6-dihydroxy-2,6-dimethyl-3-(2-oxopentyl)cyclohex-2-en-1-yl) 2,4-dihydroxy-6-methylbenzoate |
| RefChem:68017 |
| CHEBI:200770 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | - | 0.5446 | 54.46% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8400 | 84.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.8120 | 81.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6540 | 65.40% |
| P-glycoprotein inhibitior | - | 0.7222 | 72.22% |
| P-glycoprotein substrate | - | 0.5343 | 53.43% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.5967 | 59.67% |
| CYP2C9 inhibition | - | 0.6584 | 65.84% |
| CYP2C19 inhibition | - | 0.5138 | 51.38% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.6496 | 64.96% |
| CYP2C8 inhibition | + | 0.7250 | 72.50% |
| CYP inhibitory promiscuity | - | 0.8744 | 87.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.7051 | 70.51% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.8563 | 85.63% |
| Skin irritation | - | 0.6212 | 62.12% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4724 | 47.24% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7342 | 73.42% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8240 | 82.40% |
| Acute Oral Toxicity (c) | III | 0.3875 | 38.75% |
| Estrogen receptor binding | + | 0.6932 | 69.32% |
| Androgen receptor binding | + | 0.5617 | 56.17% |
| Thyroid receptor binding | + | 0.5446 | 54.46% |
| Glucocorticoid receptor binding | + | 0.8004 | 80.04% |
| Aromatase binding | + | 0.6652 | 66.52% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.8246 | 82.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 98.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.38% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.00% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.56% | 97.21% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.38% | 97.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.42% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.16% | 93.56% |
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 | 132600116 |
| LOTUS | LTS0071206 |
| wikiData | Q77279999 |