Arohynapene D
| Internal ID | 9ddb9c68-e1f5-41ec-b4f9-a1dab34ab338 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-6-ol |
| SMILES (Canonical) | CC1CC2=C(CO1)C(=CC(=C2)O)OC |
| SMILES (Isomeric) | CC1CC2=C(CO1)C(=CC(=C2)O)OC |
| InChI | InChI=1S/C11H14O3/c1-7-3-8-4-9(12)5-11(13-2)10(8)6-14-7/h4-5,7,12H,3,6H2,1-2H3 |
| InChI Key | PQSAZKPYHXPOFX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 8-Methoxy-3-methyl-3,4-dihydro-1H-isochromen-6-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.8454 | 84.54% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6751 | 67.51% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9594 | 95.94% |
| P-glycoprotein inhibitior | - | 0.9809 | 98.09% |
| P-glycoprotein substrate | - | 0.8611 | 86.11% |
| CYP3A4 substrate | + | 0.5253 | 52.53% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.6900 | 69.00% |
| CYP2C9 inhibition | - | 0.6744 | 67.44% |
| CYP2C19 inhibition | + | 0.7169 | 71.69% |
| CYP2D6 inhibition | - | 0.7725 | 77.25% |
| CYP1A2 inhibition | + | 0.9001 | 90.01% |
| CYP2C8 inhibition | - | 0.6357 | 63.57% |
| CYP inhibitory promiscuity | - | 0.6452 | 64.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8913 | 89.13% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | + | 0.6675 | 66.75% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4227 | 42.27% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6534 | 65.34% |
| skin sensitisation | - | 0.8072 | 80.72% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4692 | 46.92% |
| Acute Oral Toxicity (c) | III | 0.6727 | 67.27% |
| Estrogen receptor binding | - | 0.9097 | 90.97% |
| Androgen receptor binding | - | 0.5936 | 59.36% |
| Thyroid receptor binding | - | 0.7305 | 73.05% |
| Glucocorticoid receptor binding | - | 0.8458 | 84.58% |
| Aromatase binding | - | 0.9226 | 92.26% |
| PPAR gamma | - | 0.6960 | 69.60% |
| Honey bee toxicity | - | 0.9121 | 91.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.8392 | 83.92% |
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 | 97.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.41% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.59% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.44% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.99% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.45% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.70% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.22% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10262037 |
| LOTUS | LTS0205976 |
| wikiData | Q105213412 |