5,18,19-Trihydroxy-16-methoxy-5-methyl-10-oxapentacyclo[9.8.0.02,7.09,19.012,17]nonadeca-2(7),12(17),13,15-tetraen-3-one
| Internal ID | 9fb49259-e626-4ca7-8754-14d2c5ce5dbe |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 5,18,19-trihydroxy-16-methoxy-5-methyl-10-oxapentacyclo[9.8.0.02,7.09,19.012,17]nonadeca-2(7),12(17),13,15-tetraen-3-one |
| SMILES (Canonical) | CC1(CC2=C(C3C4C5=C(C(C3(C(C2)O4)O)O)C(=CC=C5)OC)C(=O)C1)O |
| SMILES (Isomeric) | CC1(CC2=C(C3C4C5=C(C(C3(C(C2)O4)O)O)C(=CC=C5)OC)C(=O)C1)O |
| InChI | InChI=1S/C20H22O6/c1-19(23)7-9-6-13-20(24)16(14(9)11(21)8-19)17(26-13)10-4-3-5-12(25-2)15(10)18(20)22/h3-5,13,16-18,22-24H,6-8H2,1-2H3 |
| InChI Key | OYXKPETZJCTWDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,18,19-Trihydroxy-16-methoxy-5-methyl-10-oxapentacyclo[9.8.0.02,7.09,19.012,17]nonadeca-2(7),12(17),13,15-tetraen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/9a279510-87ea-11ee-b22d-d53348194fd5.jpg "2D Structure of 5,18,19-Trihydroxy-16-methoxy-5-methyl-10-oxapentacyclo[9.8.0.02,7.09,19.012,17]nonadeca-2(7),12(17),13,15-tetraen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6819 | 68.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5595 | 55.95% |
| P-glycoprotein inhibitior | - | 0.6844 | 68.44% |
| P-glycoprotein substrate | - | 0.6470 | 64.70% |
| CYP3A4 substrate | + | 0.6875 | 68.75% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.5954 | 59.54% |
| CYP2C9 inhibition | - | 0.5911 | 59.11% |
| CYP2C19 inhibition | + | 0.5814 | 58.14% |
| CYP2D6 inhibition | - | 0.8154 | 81.54% |
| CYP1A2 inhibition | + | 0.6262 | 62.62% |
| CYP2C8 inhibition | + | 0.4831 | 48.31% |
| CYP inhibitory promiscuity | - | 0.6301 | 63.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4310 | 43.10% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.6973 | 69.73% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7870 | 78.70% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5958 | 59.58% |
| skin sensitisation | - | 0.7638 | 76.38% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.8727 | 87.27% |
| Acute Oral Toxicity (c) | II | 0.3025 | 30.25% |
| Estrogen receptor binding | + | 0.6834 | 68.34% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | + | 0.6540 | 65.40% |
| Glucocorticoid receptor binding | + | 0.7216 | 72.16% |
| Aromatase binding | + | 0.5529 | 55.29% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.7752 | 77.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.77% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.55% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.51% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.73% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.88% | 93.99% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.67% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.44% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.39% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.09% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.76% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.26% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.28% | 97.09% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.63% | 94.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.01% | 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 | 162814821 |
| LOTUS | LTS0265008 |
| wikiData | Q104194049 |