8'-Hydroxycannabiorcichromenic acid
| Internal ID | 6980cd84-ba28-4d9a-b5ab-6b01af46c02d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | (2S)-5-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-2,7-dimethylchromene-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O5/c1-11(10-19)5-4-7-18(3)8-6-13-14(23-18)9-12(2)15(16(13)20)17(21)22/h5-6,8-9,19-20H,4,7,10H2,1-3H3,(H,21,22)/b11-5+/t18-/m0/s1 |
| InChI Key | CAMMKSOAWUPMIL-CZIMKVFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O5 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (2S)-5-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-2,7-dimethylchromene-6-carboxylic acid |
| (2S)-5-hydroxy-2-((E)-5-hydroxy-4-methylpent-3-enyl)-2,7-dimethylchromene-6-carboxylic acid |
| RefChem:106694 |
| CHEBI:228018 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9391 | 93.91% |
| Caco-2 | + | 0.6882 | 68.82% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7753 | 77.53% |
| OATP2B1 inhibitior | - | 0.7196 | 71.96% |
| OATP1B1 inhibitior | + | 0.8207 | 82.07% |
| OATP1B3 inhibitior | + | 0.8869 | 88.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6428 | 64.28% |
| P-glycoprotein inhibitior | - | 0.9263 | 92.63% |
| P-glycoprotein substrate | - | 0.6968 | 69.68% |
| CYP3A4 substrate | + | 0.5913 | 59.13% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.6560 | 65.60% |
| CYP2C9 inhibition | - | 0.8432 | 84.32% |
| CYP2C19 inhibition | - | 0.6721 | 67.21% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | + | 0.7293 | 72.93% |
| CYP2C8 inhibition | + | 0.4637 | 46.37% |
| CYP inhibitory promiscuity | - | 0.6322 | 63.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7178 | 71.78% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8136 | 81.36% |
| Skin irritation | - | 0.6576 | 65.76% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.6377 | 63.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4248 | 42.48% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5194 | 51.94% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7431 | 74.31% |
| Acute Oral Toxicity (c) | III | 0.5426 | 54.26% |
| Estrogen receptor binding | + | 0.8807 | 88.07% |
| Androgen receptor binding | - | 0.5445 | 54.45% |
| Thyroid receptor binding | + | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | + | 0.8288 | 82.88% |
| Aromatase binding | + | 0.7913 | 79.13% |
| PPAR gamma | + | 0.8423 | 84.23% |
| Honey bee toxicity | - | 0.9206 | 92.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 98.45% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.54% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.35% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.35% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.72% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.34% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.60% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.59% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682495 |
| LOTUS | LTS0189338 |
| wikiData | Q104951582 |