dictyoceratin A
| Internal ID | ac1d163e-d6ce-45de-9812-4b9a07dff526 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4,5-dihydroxybenzoate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C(=CC(=C3)C(=O)OC)O)O)CCCC2=C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=CC(=C3)C(=O)OC)O)O)CCCC2=C)C |
| InChI | InChI=1S/C23H32O4/c1-14-7-6-8-19-22(14,3)10-9-15(2)23(19,4)13-17-11-16(21(26)27-5)12-18(24)20(17)25/h11-12,15,19,24-25H,1,6-10,13H2,2-5H3/t15-,19+,22+,23+/m0/s1 |
| InChI Key | FMHCCRKQMUIWGQ-OVOQHVDUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 104900-68-7 |
| 5-[[(1R,8aalpha)-Decahydro-1beta,2beta,4abeta-trimethyl-5-methylenenaphthalene-1alpha-yl]methyl]-3,4-dihydroxybenzoic |
| methyl 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4,5-dihydroxybenzoate |
| CHEMBL464930 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.6299 | 62.99% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8076 | 80.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7490 | 74.90% |
| OATP1B3 inhibitior | - | 0.2274 | 22.74% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5985 | 59.85% |
| P-glycoprotein inhibitior | - | 0.5309 | 53.09% |
| P-glycoprotein substrate | - | 0.8009 | 80.09% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.6993 | 69.93% |
| CYP2C9 inhibition | - | 0.5952 | 59.52% |
| CYP2C19 inhibition | + | 0.5216 | 52.16% |
| CYP2D6 inhibition | - | 0.8913 | 89.13% |
| CYP1A2 inhibition | + | 0.6753 | 67.53% |
| CYP2C8 inhibition | + | 0.7141 | 71.41% |
| CYP inhibitory promiscuity | - | 0.7815 | 78.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9163 | 91.63% |
| Carcinogenicity (trinary) | Non-required | 0.6847 | 68.47% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8157 | 81.57% |
| Skin irritation | - | 0.6490 | 64.90% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8366 | 83.66% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6138 | 61.38% |
| skin sensitisation | - | 0.7852 | 78.52% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8190 | 81.90% |
| Acute Oral Toxicity (c) | III | 0.5094 | 50.94% |
| Estrogen receptor binding | + | 0.7612 | 76.12% |
| Androgen receptor binding | + | 0.6116 | 61.16% |
| Thyroid receptor binding | + | 0.7789 | 77.89% |
| Glucocorticoid receptor binding | + | 0.8181 | 81.81% |
| Aromatase binding | + | 0.8654 | 86.54% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8960 | 89.60% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 99.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.08% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.79% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.59% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.23% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.68% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.03% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.01% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.23% | 97.25% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.88% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.78% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.31% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
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 | 9885835 |
| LOTUS | LTS0259037 |
| wikiData | Q104394466 |