Iso-balticol B-4,9-acetonide
| Internal ID | db67ec16-ab67-4ad1-8e6b-85602c95c573 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (4aS,10bR)-7-hydroxy-9-methoxy-2,2-dimethyl-4,4a,5,10b-tetrahydrobenzo[h][1,3]benzodioxin-6-one |
| SMILES (Canonical) | CC1(OCC2CC(=O)C3=C(C2O1)C=C(C=C3O)OC)C |
| SMILES (Isomeric) | CC1(OC[C@@H]2CC(=O)C3=C([C@@H]2O1)C=C(C=C3O)OC)C |
| InChI | InChI=1S/C15H18O5/c1-15(2)19-7-8-4-11(16)13-10(14(8)20-15)5-9(18-3)6-12(13)17/h5-6,8,14,17H,4,7H2,1-3H3/t8-,14+/m0/s1 |
| InChI Key | JWWOQLHYFRLQJM-RMLUDKJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4aS,10bR)-7-hydroxy-9-methoxy-2,2-dimethyl-4,4a,5,10b-tetrahydrobenzo[h][1,3]benzodioxin-6-one |
| (4aS,10bR)-7-hydroxy-9-methoxy-2,2-dimethyl-4,4a,5,10b-tetrahydrobenzo(h)(1,3)benzodioxin-6-one |
| RefChem:148949 |
| CHEBI:209000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9440 | 94.40% |
| Caco-2 | + | 0.8190 | 81.90% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7815 | 78.15% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8789 | 87.89% |
| P-glycoprotein inhibitior | - | 0.8151 | 81.51% |
| P-glycoprotein substrate | - | 0.7922 | 79.22% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8158 | 81.58% |
| CYP3A4 inhibition | - | 0.9002 | 90.02% |
| CYP2C9 inhibition | - | 0.7427 | 74.27% |
| CYP2C19 inhibition | - | 0.6054 | 60.54% |
| CYP2D6 inhibition | - | 0.7357 | 73.57% |
| CYP1A2 inhibition | + | 0.5426 | 54.26% |
| CYP2C8 inhibition | - | 0.6310 | 63.10% |
| CYP inhibitory promiscuity | - | 0.8270 | 82.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6542 | 65.42% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8461 | 84.61% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5691 | 56.91% |
| Micronuclear | - | 0.5967 | 59.67% |
| Hepatotoxicity | + | 0.5192 | 51.92% |
| skin sensitisation | - | 0.8688 | 86.88% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7503 | 75.03% |
| Acute Oral Toxicity (c) | III | 0.5613 | 56.13% |
| Estrogen receptor binding | + | 0.7590 | 75.90% |
| Androgen receptor binding | + | 0.7264 | 72.64% |
| Thyroid receptor binding | + | 0.6886 | 68.86% |
| Glucocorticoid receptor binding | + | 0.6439 | 64.39% |
| Aromatase binding | - | 0.6266 | 62.66% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.7535 | 75.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8086 | 80.86% |
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 | 99.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.04% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.52% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.30% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.89% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.29% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.67% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.37% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.98% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.69% | 92.68% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.61% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.22% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.12% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.87% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.35% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.33% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 139589916 |
| LOTUS | LTS0121796 |
| wikiData | Q105136423 |