6,8-Dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one
| Internal ID | 8b248fd7-9038-494a-9db4-96eac08251c2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1=C2CC(OC(=O)C2=C(C=C1O)O)CCCCCCCO |
| SMILES (Isomeric) | CC1=C2CC(OC(=O)C2=C(C=C1O)O)CCCCCCCO |
| InChI | InChI=1S/C17H24O5/c1-11-13-9-12(7-5-3-2-4-6-8-18)22-17(21)16(13)15(20)10-14(11)19/h10,12,18-20H,2-9H2,1H3 |
| InChI Key | SGSNVQGXQWQASF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9305 | 93.05% |
| Caco-2 | + | 0.6319 | 63.19% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7858 | 78.58% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9146 | 91.46% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.7427 | 74.27% |
| P-glycoprotein inhibitior | - | 0.8345 | 83.45% |
| P-glycoprotein substrate | - | 0.7816 | 78.16% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | + | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.6126 | 61.26% |
| CYP2C9 inhibition | - | 0.9136 | 91.36% |
| CYP2C19 inhibition | - | 0.7213 | 72.13% |
| CYP2D6 inhibition | - | 0.8266 | 82.66% |
| CYP1A2 inhibition | - | 0.5582 | 55.82% |
| CYP2C8 inhibition | - | 0.8066 | 80.66% |
| CYP inhibitory promiscuity | - | 0.8500 | 85.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7682 | 76.82% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.6578 | 65.78% |
| Skin irritation | - | 0.7462 | 74.62% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4195 | 41.95% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7081 | 70.81% |
| skin sensitisation | - | 0.8668 | 86.68% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5118 | 51.18% |
| Acute Oral Toxicity (c) | III | 0.5763 | 57.63% |
| Estrogen receptor binding | + | 0.8635 | 86.35% |
| Androgen receptor binding | + | 0.7698 | 76.98% |
| Thyroid receptor binding | + | 0.6705 | 67.05% |
| Glucocorticoid receptor binding | + | 0.6874 | 68.74% |
| Aromatase binding | - | 0.5296 | 52.96% |
| PPAR gamma | + | 0.7619 | 76.19% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6901 | 69.01% |
| Fish aquatic toxicity | + | 0.8961 | 89.61% |
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 | 98.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.09% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.54% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.38% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.99% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.91% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.80% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.68% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.69% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162980233 |
| LOTUS | LTS0135694 |
| wikiData | Q104197282 |